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

C14H19ClN2S — CID 114546706

IUPAC2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
SMILESCC1(C)CCC(Nc2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C14H19ClN2S/c1-14(2)6-5-10(8-14)17-9-3-4-11(13(16)18)12(15)7-9/h3-4,7,10,17H,5-6,8H2,1-2H3,(H2,16,18)
InChIKeyVPWKRCFQHRDDHP-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.96
Rot. Bonds3

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

2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide (PubChem CID 114546706) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
PubChem CID114546706
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
SMILESCC1(C)CCC(Nc2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C14H19ClN2S/c1-14(2)6-5-10(8-14)17-9-3-4-11(13(16)18)12(15)7-9/h3-4,7,10,17H,5-6,8H2,1-2H3,(H2,16,18)
InChIKeyVPWKRCFQHRDDHP-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

N-(3-Chloro-P-tolyl)-4-methylbenzylamine
CID 292905
1-(3-Chloro-2-methylphenyl)-3-cyclopentylthiourea
CID 799887
Phenethylamine, 2-chloro-4-dimethylamino-alpha-methyl-, dihydrochloride
CID 3043609
Fla 365
CID 72777
N-(3-chloro-4-methylphenyl)pyrrolidine-1-carbothioamide
CID 5206814
N-Alpha-(3-chloro-para-tolyl)-N4,N4-dimethyl-alpha,4-toluenediamine
CID 5130172
N-(3-chloro-4-methylphenyl)-N'-ethylthiourea
CID 899452
1-(3-Chloro-4-methylphenyl)-3-cyclododecylthiourea
CID 2730973
N-(3-Chloro-4-methyl-phenyl)-1-cyano-methanethioamide
CID 3317094
N'-(3-Chloro-4-methylphenyl)-N,N-dimethylthiourea
CID 4389262
4-(2-Aminobutyl)-3-chloro-N,N-dimethylaniline--hydrogen chloride (1/2)
CID 3043629
N-(3-Chloro-4-methylphenyl)thiourea
CID 2757701

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide (CID 114546706) is 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide is CC1(C)CCC(Nc2ccc(C(N)=S)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide?
The InChIKey is VPWKRCFQHRDDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-14(2)6-5-10(8-14)17-9-3-4-11(13(16)18)12(15)7-9/h3-4,7,10,17H,5-6,8H2,1-2H3,(H2,16,18).
What are the key properties of 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide?
2-chloro-4-[(3,3-dimethylcyclopentyl)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 2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114546706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).