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

C15H22N2S — CID 7924746

IUPAC1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NCc1ccccc1
InChIInChI=1S/C15H22N2S/c1-12-7-5-6-10-14(12)17-15(18)16-11-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H2,16,17,18)/t12-,14+/m1/s1
InChIKeyKKYMUHDXNQCOFT-OCCSQVGLSA-N
MW262.42 g/mol
LogP3.23
Rot. Bonds3

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

1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea (PubChem CID 7924746) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
PubChem CID7924746
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NCc1ccccc1
InChIInChI=1S/C15H22N2S/c1-12-7-5-6-10-14(12)17-15(18)16-11-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H2,16,17,18)/t12-,14+/m1/s1
InChIKeyKKYMUHDXNQCOFT-OCCSQVGLSA-N
XLogP3.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
CID 40622518
1-benzyl-3-[(1R,2R)-2-hydroxycyclohexyl]thiourea
CID 40622519
1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9094238
1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea
CID 46800412
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 24501815
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9096186
N-methyl-N-[2-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 55577231
N'-[(1S,2R)-2-methylcyclohexyl]-N-(3-phenylpropyl)oxamide
CID 125145050
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide
CID 8788475
N-(2-methylcyclohexyl)-3-[(2-phenylacetyl)amino]propanamide
CID 24593173

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea (CID 7924746) is 1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@@H]1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is KKYMUHDXNQCOFT-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H22N2S/c1-12-7-5-6-10-14(12)17-15(18)16-11-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H2,16,17,18)/t12-,14+/m1/s1.
What are the key properties of 1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 262.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 7924746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).