2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide

C18H27N3OS — CID 8742483

IUPAC2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=S)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C18H27N3OS/c1-13-8-10-15(11-9-13)19-17(22)12-21(3)18(23)20-16-7-5-4-6-14(16)2/h8-11,14,16H,4-7,12H2,1-3H3,(H,19,22)(H,20,23)/t14-,16+/m0/s1
InChIKeySLMKKJNFHPZBHV-GOEBONIOSA-N
MW333.50 g/mol
LogP3.32
Rot. Bonds4

About 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide

2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide (PubChem CID 8742483) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide
PubChem CID8742483
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=S)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C18H27N3OS/c1-13-8-10-15(11-9-13)19-17(22)12-21(3)18(23)20-16-7-5-4-6-14(16)2/h8-11,14,16H,4-7,12H2,1-3H3,(H,19,22)(H,20,23)/t14-,16+/m0/s1
InChIKeySLMKKJNFHPZBHV-GOEBONIOSA-N
XLogP3.32
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.32
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-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8681927
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]cyclopentanecarboxamide
CID 2672753
2-[(2-methylcyclohexyl)amino]-N-(4-methylphenyl)acetamide
CID 43179972
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9167461
N-cyclopentyl-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetamide
CID 27171227
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9198274
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]cyclopropane-1-carboxamide
CID 42907979
2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
CID 8742338
1-hydroxy-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]cyclopentane-1-carboxamide
CID 110890174
2-[acetyl(cyclopentyl)amino]-N-(4-methylphenyl)acetamide
CID 113159299
N-[(1S,2S)-2-methylcyclohexyl]-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetamide
CID 11939314
1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9098010

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide (CID 8742483) is 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(=S)N[C@@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide?
The InChIKey is SLMKKJNFHPZBHV-GOEBONIOSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-13-8-10-15(11-9-13)19-17(22)12-21(3)18(23)20-16-7-5-4-6-14(16)2/h8-11,14,16H,4-7,12H2,1-3H3,(H,19,22)(H,20,23)/t14-,16+/m0/s1.
What are the key properties of 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide?
2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide has a molecular weight of 333.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 8742483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).