2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide

C11H13ClN2S2 — CID 103063232

IUPAC2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NC1CCSC1
InChIInChI=1S/C11H13ClN2S2/c12-8-2-1-3-9(10(8)11(13)15)14-7-4-5-16-6-7/h1-3,7,14H,4-6H2,(H2,13,15)
InChIKeyWYZLZZJFKDSILG-UHFFFAOYSA-N
MW272.83 g/mol
LogP2.89
Rot. Bonds3

About 2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide

2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide (PubChem CID 103063232) has the molecular formula C11H13ClN2S2 and a molecular weight of 272.83 g/mol. Its IUPAC name is 2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide
PubChem CID103063232
Molecular FormulaC11H13ClN2S2
Molecular Weight272.83 g/mol
Exact Mass272.02
IUPAC Name2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NC1CCSC1
InChIInChI=1S/C11H13ClN2S2/c12-8-2-1-3-9(10(8)11(13)15)14-7-4-5-16-6-7/h1-3,7,14H,4-6H2,(H2,13,15)
InChIKeyWYZLZZJFKDSILG-UHFFFAOYSA-N
XLogP2.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.83
LogP ≤ 52.89
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

N-(2,3-dichlorophenyl)thiolan-3-amine
CID 43209589
N-(2,6-dichlorophenyl)thiolan-3-amine
CID 65467790
2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide
CID 114123377
2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide
CID 64750192
2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide
CID 62502790
2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide
CID 62496167
(3S)-N-(2-chlorophenyl)thian-3-amine
CID 94885671
2-amino-6-chloro-N-(thiolan-3-yl)benzamide
CID 103062170
3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide
CID 107108661
2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide
CID 80601293
2-amino-3-(thiolan-3-ylamino)benzoic acid
CID 103064516
(3S)-N-(2-iodophenyl)thiolan-3-amine
CID 93023740

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide (CID 103063232) is 2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide is NC(=S)c1c(Cl)cccc1NC1CCSC1.
What is the InChIKey of 2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide?
The InChIKey is WYZLZZJFKDSILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S2/c12-8-2-1-3-9(10(8)11(13)15)14-7-4-5-16-6-7/h1-3,7,14H,4-6H2,(H2,13,15).
What are the key properties of 2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide?
2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide has a molecular weight of 272.83 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 103063232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).