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

C14H19ClN2S — CID 79878833

IUPAC3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide
SMILESCC1(C)CCCC1Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H19ClN2S/c1-14(2)7-3-4-12(14)17-11-6-5-9(13(16)18)8-10(11)15/h5-6,8,12,17H,3-4,7H2,1-2H3,(H2,16,18)
InChIKeyJHHNDFARWBHKDB-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.96
Rot. Bonds3

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

3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide (PubChem CID 79878833) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide
PubChem CID79878833
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide
SMILESCC1(C)CCCC1Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H19ClN2S/c1-14(2)7-3-4-12(14)17-11-6-5-9(13(16)18)8-10(11)15/h5-6,8,12,17H,3-4,7H2,1-2H3,(H2,16,18)
InChIKeyJHHNDFARWBHKDB-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]benzoic acid
CID 79872961
2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine
CID 79860993
3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 55181997
4-chloro-N-(2,2-dimethylcyclopentyl)-2-methylaniline
CID 79864654
2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
CID 79828883
2-chloro-N-(2,2-dimethylcyclopentyl)-5-fluoroaniline
CID 107527334
3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide
CID 63088447
N-(4-carbamothioyl-2-chlorophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107808560
3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 63088945
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
CID 55182376
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide (CID 79878833) is 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide is CC1(C)CCCC1Nc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide?
The InChIKey is JHHNDFARWBHKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-14(2)7-3-4-12(14)17-11-6-5-9(13(16)18)8-10(11)15/h5-6,8,12,17H,3-4,7H2,1-2H3,(H2,16,18).
What are the key properties of 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide?
3-chloro-4-[(2,2-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 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide is sourced from PubChem (CID 79878833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).