4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide

C16H24N2S — CID 61436967

IUPAC4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide
SMILESCC1CCC(N(C)Cc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C16H24N2S/c1-12-3-9-15(10-4-12)18(2)11-13-5-7-14(8-6-13)16(17)19/h5-8,12,15H,3-4,9-11H2,1-2H3,(H2,17,19)
InChIKeyODAIUHNZAFJFOH-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.33
Rot. Bonds4

About 4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide

4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide (PubChem CID 61436967) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide
PubChem CID61436967
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide
SMILESCC1CCC(N(C)Cc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C16H24N2S/c1-12-3-9-15(10-4-12)18(2)11-13-5-7-14(8-6-13)16(17)19/h5-8,12,15H,3-4,9-11H2,1-2H3,(H2,17,19)
InChIKeyODAIUHNZAFJFOH-UHFFFAOYSA-N
XLogP3.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzamide
CID 47129854
4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide
CID 43611189
N'-hydroxy-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarboximidamide
CID 76904120
4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
CID 55135728
4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 54995340
4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 60984483
N-benzyl-N,4-dimethylcyclohexan-1-amine;ethane
CID 161499393
4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
CID 43271278
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
4-[[cyclohexyl(methyl)amino]methyl]benzamide;hydrochloride
CID 166523994
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
4-[[cycloheptyl(methyl)amino]methyl]benzenecarboximidamide
CID 43614126

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide (CID 61436967) is 4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide is CC1CCC(N(C)Cc2ccc(C(N)=S)cc2)CC1.
What is the InChIKey of 4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
The InChIKey is ODAIUHNZAFJFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-12-3-9-15(10-4-12)18(2)11-13-5-7-14(8-6-13)16(17)19/h5-8,12,15H,3-4,9-11H2,1-2H3,(H2,17,19).
What are the key properties of 4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide has a molecular weight of 276.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 61436967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).