4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide

C15H21ClN2S — CID 63518518

IUPAC4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCC(Nc2cc(Cl)ccc2C(N)=S)C1C
InChIInChI=1S/C15H21ClN2S/c1-9-4-3-5-13(10(9)2)18-14-8-11(16)6-7-12(14)15(17)19/h6-10,13,18H,3-5H2,1-2H3,(H2,17,19)
InChIKeyKIYLFWLBQOBINL-UHFFFAOYSA-N
MW296.87 g/mol
LogP4.21
Rot. Bonds3

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

4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 63518518) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide
PubChem CID63518518
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCC(Nc2cc(Cl)ccc2C(N)=S)C1C
InChIInChI=1S/C15H21ClN2S/c1-9-4-3-5-13(10(9)2)18-14-8-11(16)6-7-12(14)15(17)19/h6-10,13,18H,3-5H2,1-2H3,(H2,17,19)
InChIKeyKIYLFWLBQOBINL-UHFFFAOYSA-N
XLogP4.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 54.21
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

4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
CID 82729339
4-chloro-N-(2,3-dimethylcyclohexyl)-2-iodoaniline
CID 107631533
4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 62307855
4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 55225378
3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
CID 80510774
5-[(2,3-dimethylcyclohexyl)amino]-2,4-difluorobenzamide
CID 64761802
2-chloro-1-N-(2,3-dimethylcyclohexyl)benzene-1,4-diamine
CID 43115465
4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546702
4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide
CID 55191266
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
5-chloro-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]benzamide
CID 9362464
5-chloro-2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]benzamide
CID 11939659

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide (CID 63518518) is 4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide is CC1CCCC(Nc2cc(Cl)ccc2C(N)=S)C1C.
What is the InChIKey of 4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is KIYLFWLBQOBINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-9-4-3-5-13(10(9)2)18-14-8-11(16)6-7-12(14)15(17)19/h6-10,13,18H,3-5H2,1-2H3,(H2,17,19).
What are the key properties of 4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide?
4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 296.87 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 63518518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).