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

C22H28N2S — CID 8743002

IUPAC1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)N(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28N2S/c1-17-11-9-10-16-20(17)23-22(25)24(2)21(18-12-5-3-6-13-18)19-14-7-4-8-15-19/h3-8,12-15,17,20-21H,9-11,16H2,1-2H3,(H,23,25)/t17-,20+/m0/s1
InChIKeyHUWABKCWWUAPQK-FXAWDEMLSA-N
MW352.55 g/mol
LogP5.16
Rot. Bonds4

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

1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8743002) has the molecular formula C22H28N2S and a molecular weight of 352.55 g/mol. Its IUPAC name is 1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID8743002
Molecular FormulaC22H28N2S
Molecular Weight352.55 g/mol
Exact Mass352.20
IUPAC Name1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)N(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28N2S/c1-17-11-9-10-16-20(17)23-22(25)24(2)21(18-12-5-3-6-13-18)19-14-7-4-8-15-19/h3-8,12-15,17,20-21H,9-11,16H2,1-2H3,(H,23,25)/t17-,20+/m0/s1
InChIKeyHUWABKCWWUAPQK-FXAWDEMLSA-N
XLogP5.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-1-methyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8743005
1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561058
N-[(1S,2R)-2-methylcyclohexyl]-2,2-diphenylacetamide
CID 7909419
1-benzhydryl-3-(2-methylcyclohexyl)urea
CID 108867484
1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8786087
1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8786085
2-[benzhydryl(3-hydroxypropyl)amino]-N-(2-methylcyclohexyl)acetamide
CID 56513235
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
2-(benzhydrylamino)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8548615
N-[(1R)-2-methylcyclohexyl]benzamide
CID 137472316
3-amino-2-methyl-N-(2-methylcyclohexyl)-3-phenylpropanamide;hydrochloride
CID 119676490
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749921

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 8743002) is 1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@H]1NC(=S)N(C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is HUWABKCWWUAPQK-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H28N2S/c1-17-11-9-10-16-20(17)23-22(25)24(2)21(18-12-5-3-6-13-18)19-14-7-4-8-15-19/h3-8,12-15,17,20-21H,9-11,16H2,1-2H3,(H,23,25)/t17-,20+/m0/s1.
What are the key properties of 1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 352.55 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8743002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).