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

C16H23ClN2S — CID 8786085

IUPAC1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H23ClN2S/c1-12-7-3-6-10-15(12)18-16(20)19(2)11-13-8-4-5-9-14(13)17/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H,18,20)/t12-,15+/m0/s1
InChIKeyACGDZVURWVTZDJ-SWLSCSKDSA-N
MW310.89 g/mol
LogP4.22
Rot. Bonds3

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

1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8786085) has the molecular formula C16H23ClN2S and a molecular weight of 310.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID8786085
Molecular FormulaC16H23ClN2S
Molecular Weight310.89 g/mol
Exact Mass310.13
IUPAC Name1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H23ClN2S/c1-12-7-3-6-10-15(12)18-16(20)19(2)11-13-8-4-5-9-14(13)17/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H,18,20)/t12-,15+/m0/s1
InChIKeyACGDZVURWVTZDJ-SWLSCSKDSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 54.22
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-[(2-chlorophenyl)methyl]-1-methyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8786087
1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea
CID 116507608
2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 51166113
1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9098010
1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8786326
N-[(2-chlorophenyl)methyl]-2-methylcyclohexan-1-amine
CID 43079937
3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
CID 8785757
1-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8743002
1-benzhydryl-1-methyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8743005
1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8657490
1-benzyl-1-methyl-3-(2-methylcyclohexyl)urea
CID 51111526
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 8786085) is 1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@H]1NC(=S)N(C)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is ACGDZVURWVTZDJ-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H23ClN2S/c1-12-7-3-6-10-15(12)18-16(20)19(2)11-13-8-4-5-9-14(13)17/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H,18,20)/t12-,15+/m0/s1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 310.89 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8786085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).