N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide

C17H24N2OS — CID 6599147

IUPACN-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=S)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C17H24N2OS/c1-11-5-4-6-16(12(11)2)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h7-12,16H,4-6H2,1-3H3,(H,18,20)(H,19,21)/t11-,12+,16-/m0/s1
InChIKeyCOCAFLBMJNVPDS-OZVIIMIRSA-N
MW304.46 g/mol
LogP3.73
Rot. Bonds3

About N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide

N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide (PubChem CID 6599147) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide
PubChem CID6599147
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC NameN-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=S)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C17H24N2OS/c1-11-5-4-6-16(12(11)2)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h7-12,16H,4-6H2,1-3H3,(H,18,20)(H,19,21)/t11-,12+,16-/m0/s1
InChIKeyCOCAFLBMJNVPDS-OZVIIMIRSA-N
XLogP3.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 11919406
(2S)-N-(4-acetamidophenyl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11946761
(2S)-N-(4-acetamidophenyl)-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11946763
3-acetamido-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]benzamide
CID 6598954
3-acetamido-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 11920330
4-acetyl-N-(2,3-dimethylcyclohexyl)benzamide
CID 126843777
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 11930864
3-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dimethylcyclohexyl)-4-methylpentanamide
CID 25047611
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
4-[[(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]propanoyl]amino]benzamide
CID 11939553
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide
CID 11919878

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide (CID 6599147) is N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=S)N[C@H]2CCC[C@H](C)[C@H]2C)cc1.
What is the InChIKey of N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide?
The InChIKey is COCAFLBMJNVPDS-OZVIIMIRSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-11-5-4-6-16(12(11)2)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h7-12,16H,4-6H2,1-3H3,(H,18,20)(H,19,21)/t11-,12+,16-/m0/s1.
What are the key properties of N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide?
N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide has a molecular weight of 304.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide is sourced from PubChem (CID 6599147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).