3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide

C14H19ClN2S — CID 55181997

IUPAC3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCCC1Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H19ClN2S/c1-9-4-2-3-5-12(9)17-13-7-6-10(14(16)18)8-11(13)15/h6-9,12,17H,2-5H2,1H3,(H2,16,18)
InChIKeyCKGAWGIORFXAAO-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.96
Rot. Bonds3

About 3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide

3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 55181997) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide
PubChem CID55181997
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCCC1Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H19ClN2S/c1-9-4-2-3-5-12(9)17-13-7-6-10(14(16)18)8-11(13)15/h6-9,12,17H,2-5H2,1H3,(H2,16,18)
InChIKeyCKGAWGIORFXAAO-UHFFFAOYSA-N
XLogP3.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.96
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

3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 79878833
3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide
CID 80721159
4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 62307855
4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 80704139
3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide
CID 63088447
1-(2,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 4020555
3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 63520304
2-chloro-1-N-(2,3-dimethylcyclohexyl)benzene-1,4-diamine
CID 43115465
2-chloro-5-[(2-methylcyclohexyl)amino]benzamide
CID 43713517
4-[(2-aminocyclopentyl)amino]-3-chlorobenzamide
CID 63251907
3-amino-4-[(2-methylcyclopentyl)amino]benzamide
CID 63278285
N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide
CID 107808533

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide (CID 55181997) is 3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide is CC1CCCCC1Nc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is CKGAWGIORFXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-9-4-2-3-5-12(9)17-13-7-6-10(14(16)18)8-11(13)15/h6-9,12,17H,2-5H2,1H3,(H2,16,18).
What are the key properties of 3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide?
3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 282.84 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 55181997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).