3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide

C13H17ClN2S — CID 63087274

IUPAC3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1Cl)C1CCCC1
InChIInChI=1S/C13H17ClN2S/c1-16(10-4-2-3-5-10)12-7-6-9(13(15)17)8-11(12)14/h6-8,10H,2-5H2,1H3,(H2,15,17)
InChIKeyLKXXYPCOAIJVMI-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.35
Rot. Bonds3

About 3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide

3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide (PubChem CID 63087274) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
PubChem CID63087274
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1Cl)C1CCCC1
InChIInChI=1S/C13H17ClN2S/c1-16(10-4-2-3-5-10)12-7-6-9(13(15)17)8-11(12)14/h6-8,10H,2-5H2,1H3,(H2,15,17)
InChIKeyLKXXYPCOAIJVMI-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.35
H-Bond Donors ≤ 51
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-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 63520304
3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666313
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
CID 82804612
3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarboximidamide
CID 63087384
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
3-chloro-4-[(4-ethylcyclohexyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76997661
3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 82804752
6-[cyclopentyl(methyl)amino]pyridine-3-carbothioamide
CID 43267331
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411
3-chloro-N'-hydroxy-4-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide
CID 102632381
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide (CID 63087274) is 3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide is CN(c1ccc(C(N)=S)cc1Cl)C1CCCC1.
What is the InChIKey of 3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide?
The InChIKey is LKXXYPCOAIJVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-16(10-4-2-3-5-10)12-7-6-9(13(15)17)8-11(12)14/h6-8,10H,2-5H2,1H3,(H2,15,17).
What are the key properties of 3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide?
3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide has a molecular weight of 268.81 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 63087274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).