1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea

C20H26N4OS — CID 11946049

IUPAC1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
SMILESCc1cc(C(=O)NNC(=S)N[C@H]2CCC[C@H](C)[C@@H]2C)c2ccccc2n1
InChIInChI=1S/C20H26N4OS/c1-12-7-6-10-17(14(12)3)22-20(26)24-23-19(25)16-11-13(2)21-18-9-5-4-8-15(16)18/h4-5,8-9,11-12,14,17H,6-7,10H2,1-3H3,(H,23,25)(H2,22,24,26)/t12-,14-,17-/m0/s1
InChIKeyYHXRQUACFAVJTP-JDFRZJQESA-N
MW370.52 g/mol
LogP3.48
Rot. Bonds2

About 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea

1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea (PubChem CID 11946049) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
PubChem CID11946049
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
SMILESCc1cc(C(=O)NNC(=S)N[C@H]2CCC[C@H](C)[C@@H]2C)c2ccccc2n1
InChIInChI=1S/C20H26N4OS/c1-12-7-6-10-17(14(12)3)22-20(26)24-23-19(25)16-11-13(2)21-18-9-5-4-8-15(16)18/h4-5,8-9,11-12,14,17H,6-7,10H2,1-3H3,(H,23,25)(H2,22,24,26)/t12-,14-,17-/m0/s1
InChIKeyYHXRQUACFAVJTP-JDFRZJQESA-N
XLogP3.48
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 11911022
1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8742136
N-(2,3-dimethylcyclohexyl)-2-phenylquinoline-4-carboxamide
CID 5141902
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea
CID 11946375
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea
CID 11934609
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea
CID 11936462
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447
N-(2,3-dimethylcyclohexyl)-2-(2-methylanilino)quinoline-4-carboxamide
CID 20854511
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
N-(2-aminocyclohexyl)-2-methylquinoline-4-carboxamide
CID 61038363
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 92695624

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea?
The IUPAC name of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea (CID 11946049) is 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea is Cc1cc(C(=O)NNC(=S)N[C@H]2CCC[C@H](C)[C@@H]2C)c2ccccc2n1.
What is the InChIKey of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea?
The InChIKey is YHXRQUACFAVJTP-JDFRZJQESA-N. The full InChI is InChI=1S/C20H26N4OS/c1-12-7-6-10-17(14(12)3)22-20(26)24-23-19(25)16-11-13(2)21-18-9-5-4-8-15(16)18/h4-5,8-9,11-12,14,17H,6-7,10H2,1-3H3,(H,23,25)(H2,22,24,26)/t12-,14-,17-/m0/s1.
What are the key properties of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea?
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea has a molecular weight of 370.52 g/mol, XLogP of 3.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea is sourced from PubChem (CID 11946049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).