1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea

C20H26N4OS — CID 55463918

IUPAC1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea
SMILESCc1ccc2nc(C)c(C(=O)NNC(=S)NC3CCCCC3C)cc2c1
InChIInChI=1S/C20H26N4OS/c1-12-8-9-18-15(10-12)11-16(14(3)21-18)19(25)23-24-20(26)22-17-7-5-4-6-13(17)2/h8-11,13,17H,4-7H2,1-3H3,(H,23,25)(H2,22,24,26)
InChIKeyCQCVJDJTXKRESL-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.54
Rot. Bonds2

About 1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea

1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea (PubChem CID 55463918) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea
PubChem CID55463918
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea
SMILESCc1ccc2nc(C)c(C(=O)NNC(=S)NC3CCCCC3C)cc2c1
InChIInChI=1S/C20H26N4OS/c1-12-8-9-18-15(10-12)11-16(14(3)21-18)19(25)23-24-20(26)22-17-7-5-4-6-13(17)2/h8-11,13,17H,4-7H2,1-3H3,(H,23,25)(H2,22,24,26)
InChIKeyCQCVJDJTXKRESL-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
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

1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8625941
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8657284
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728826
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8728831
1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8742136
2,6-dimethyl-N-(2-methylcyclohexyl)quinoline-4-carboxamide
CID 3184547
1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8617074
1-[(1R,2S)-2-methylcyclohexyl]-3-(pyridine-2-carbonylamino)thiourea
CID 8656598
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
CID 11946049
1-[(1R,2R)-2-methylcyclohexyl]-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea
CID 8787113

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea?
The IUPAC name of 1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea (CID 55463918) is 1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea.
What is the SMILES notation for 1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea?
The canonical SMILES for 1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea is Cc1ccc2nc(C)c(C(=O)NNC(=S)NC3CCCCC3C)cc2c1.
What is the InChIKey of 1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea?
The InChIKey is CQCVJDJTXKRESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-12-8-9-18-15(10-12)11-16(14(3)21-18)19(25)23-24-20(26)22-17-7-5-4-6-13(17)2/h8-11,13,17H,4-7H2,1-3H3,(H,23,25)(H2,22,24,26).
What are the key properties of 1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea?
1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea has a molecular weight of 370.52 g/mol, XLogP of 3.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea is sourced from PubChem (CID 55463918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).