2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide

C13H17ClN2S2 — CID 80601293

IUPAC2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NCC1CCCCS1
InChIInChI=1S/C13H17ClN2S2/c14-10-5-3-6-11(12(10)13(15)17)16-8-9-4-1-2-7-18-9/h3,5-6,9,16H,1-2,4,7-8H2,(H2,15,17)
InChIKeyJJXJGFFRRHUEBQ-UHFFFAOYSA-N
MW300.88 g/mol
LogP3.67
Rot. Bonds4

About 2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide

2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide (PubChem CID 80601293) has the molecular formula C13H17ClN2S2 and a molecular weight of 300.88 g/mol. Its IUPAC name is 2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide
PubChem CID80601293
Molecular FormulaC13H17ClN2S2
Molecular Weight300.88 g/mol
Exact Mass300.05
IUPAC Name2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NCC1CCCCS1
InChIInChI=1S/C13H17ClN2S2/c14-10-5-3-6-11(12(10)13(15)17)16-8-9-4-1-2-7-18-9/h3,5-6,9,16H,1-2,4,7-8H2,(H2,15,17)
InChIKeyJJXJGFFRRHUEBQ-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-(thian-2-ylmethylamino)benzonitrile
CID 80601183
2-chloro-6-(2-cyclopentylethylamino)benzenecarbothioamide
CID 62496318
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide
CID 103063232
N-(2,6-dichlorophenyl)-2-(thian-2-ylmethylamino)acetamide
CID 80600328
6-(thian-2-ylmethylamino)pyridine-3-carbothioamide
CID 80599910
2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 106890621
6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide
CID 80600314
2-(thian-2-ylmethylamino)pyridine-4-carbothioamide
CID 80599805
2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
CID 79071213
ethyl 2-amino-3-(thian-2-ylmethylamino)benzoate
CID 115546654
5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide
CID 80595351

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide (CID 80601293) is 2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide is NC(=S)c1c(Cl)cccc1NCC1CCCCS1.
What is the InChIKey of 2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is JJXJGFFRRHUEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S2/c14-10-5-3-6-11(12(10)13(15)17)16-8-9-4-1-2-7-18-9/h3,5-6,9,16H,1-2,4,7-8H2,(H2,15,17).
What are the key properties of 2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide?
2-chloro-6-(thian-2-ylmethylamino)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-(thian-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 80601293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).