1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C15H21N3O2S — CID 8669519

IUPAC1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)NNC(=O)c1ccccc1O
InChIInChI=1S/C15H21N3O2S/c1-10-6-2-4-8-12(10)16-15(21)18-17-14(20)11-7-3-5-9-13(11)19/h3,5,7,9-10,12,19H,2,4,6,8H2,1H3,(H,17,20)(H2,16,18,21)/t10-,12+/m0/s1
InChIKeyVFQOUIBFFKABFC-CMPLNLGQSA-N
MW307.42 g/mol
LogP2.08
Rot. Bonds2

About 1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8669519) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID8669519
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)NNC(=O)c1ccccc1O
InChIInChI=1S/C15H21N3O2S/c1-10-6-2-4-8-12(10)16-15(21)18-17-14(20)11-7-3-5-9-13(11)19/h3,5,7,9-10,12,19H,2,4,6,8H2,1H3,(H,17,20)(H2,16,18,21)/t10-,12+/m0/s1
InChIKeyVFQOUIBFFKABFC-CMPLNLGQSA-N
XLogP2.08
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.08
H-Bond Donors ≤ 54
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-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8657284
1-[(1R,2S)-2-methylcyclohexyl]-3-(pyridine-2-carbonylamino)thiourea
CID 8656598
1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8625941
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea
CID 11919283
2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide
CID 2375689
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-[(2,6-dimethylquinoline-3-carbonyl)amino]-3-(2-methylcyclohexyl)thiourea
CID 55463918
1-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8742136
2-methyl-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 804412
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-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 8669519) is 1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@H]1NC(=S)NNC(=O)c1ccccc1O.
What is the InChIKey of 1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is VFQOUIBFFKABFC-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10-6-2-4-8-12(10)16-15(21)18-17-14(20)11-7-3-5-9-13(11)19/h3,5,7,9-10,12,19H,2,4,6,8H2,1H3,(H,17,20)(H2,16,18,21)/t10-,12+/m0/s1.
What are the key properties of 1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 307.42 g/mol, XLogP of 2.08, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8669519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).