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- ChemComp-JLV: N-cyclohexyl-N'-methylthiourea -

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Basic information

EntryDatabase: PDB chemical components / ID: JLV
NameName: N-cyclohexyl-N'-methylthiourea

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Chemical information

Composition
Formula: C8H16N2S / Number of atoms: 27 / Formula weight: 172.291 / Formal charge: 0
Others

5qf4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JLV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QF4
History
Create componentSep 11, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C1CCCC(NC(NC)=S)C1
CACTVS 3.385CNC(=S)NC1CCCCC1
OpenEye OEToolkits 2.0.6CNC(=S)NC1CCCCC1

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SMILES CANONICAL

CACTVS 3.385CNC(=S)NC1CCCCC1
OpenEye OEToolkits 2.0.6CNC(=S)NC1CCCCC1

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InChI

InChI 1.03InChI=1S/C8H16N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,9,10,11)

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InChIKey

InChI 1.03PRAZUYSYQSKVQL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclohexyl-N'-methylthiourea
OpenEye OEToolkits 2.0.61-cyclohexyl-3-methyl-thiourea

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PDB entries

Showing all 1 items

PDB-5qf4:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000144a

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