VQS
Summary
| Name: | N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea |
| Formula: | C24 H31 N5 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 517.664 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3~{S})-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1C(C1)S(C5(c3cc(nc(c2ccc(cc2)NC(=S)NCCO)n3)N4C(C)COCC4)CC5)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | JWGVUDPAMQEIJU-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COCCN1c2cc(nc(n2)c3ccc(NC(=S)NCCO)cc3)C4(CC4)[S](=O)(=O)C5CC5 |
| SMILES | CACTVS | 3.385 | C[CH]1COCCN1c2cc(nc(n2)c3ccc(NC(=S)NCCO)cc3)C4(CC4)[S](=O)(=O)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1COCCN1c2cc(nc(n2)c3ccc(cc3)NC(=S)NCCO)C4(CC4)S(=O)(=O)C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2cc(nc(n2)c3ccc(cc3)NC(=S)NCCO)C4(CC4)S(=O)(=O)C5CC5 |
