2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide

C13H17ClN2S2 — CID 114123377

IUPAC2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide
SMILESCSC1CCC(Nc2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C13H17ClN2S2/c1-18-9-6-5-8(7-9)16-11-4-2-3-10(14)12(11)13(15)17/h2-4,8-9,16H,5-7H2,1H3,(H2,15,17)
InChIKeyQBPGAQNQZOEPPD-UHFFFAOYSA-N
MW300.88 g/mol
LogP3.67
Rot. Bonds4

About 2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide

2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide (PubChem CID 114123377) has the molecular formula C13H17ClN2S2 and a molecular weight of 300.88 g/mol. Its IUPAC name is 2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide
PubChem CID114123377
Molecular FormulaC13H17ClN2S2
Molecular Weight300.88 g/mol
Exact Mass300.05
IUPAC Name2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide
SMILESCSC1CCC(Nc2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C13H17ClN2S2/c1-18-9-6-5-8(7-9)16-11-4-2-3-10(14)12(11)13(15)17/h2-4,8-9,16H,5-7H2,1H3,(H2,15,17)
InChIKeyQBPGAQNQZOEPPD-UHFFFAOYSA-N
XLogP3.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.88
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide
CID 64750192
2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide
CID 103063232
2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide
CID 62496167
2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide
CID 62502790
2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide
CID 114118082
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide
CID 107854597
2-chloro-6-(2-cyclopentylethylamino)benzenecarbothioamide
CID 62496318
2-chloro-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515843
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
3,5-dichloro-6-N-(3-methylsulfanylcyclopentyl)pyridine-2,6-diamine
CID 114124115
4-methyl-N-(3-methylsulfanylcyclopentyl)phthalazin-1-amine
CID 103704104

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide (CID 114123377) is 2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide is CSC1CCC(Nc2cccc(Cl)c2C(N)=S)C1.
What is the InChIKey of 2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide?
The InChIKey is QBPGAQNQZOEPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S2/c1-18-9-6-5-8(7-9)16-11-4-2-3-10(14)12(11)13(15)17/h2-4,8-9,16H,5-7H2,1H3,(H2,15,17).
What are the key properties of 2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide?
2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide has a molecular weight of 300.88 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114123377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).