2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide

C10H9ClN4OS — CID 106399671

IUPAC2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NCc1ncon1
InChIInChI=1S/C10H9ClN4OS/c11-6-2-1-3-7(9(6)10(12)17)13-4-8-14-5-16-15-8/h1-3,5,13H,4H2,(H2,12,17)
InChIKeyCJBUKWLTKGQWNP-UHFFFAOYSA-N
MW268.73 g/mol
LogP1.97
Rot. Bonds4

About 2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide

2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide (PubChem CID 106399671) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is 2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide
PubChem CID106399671
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NCc1ncon1
InChIInChI=1S/C10H9ClN4OS/c11-6-2-1-3-7(9(6)10(12)17)13-4-8-14-5-16-15-8/h1-3,5,13H,4H2,(H2,12,17)
InChIKeyCJBUKWLTKGQWNP-UHFFFAOYSA-N
XLogP1.97
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzamide
CID 106407353
2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 62500937
3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393336
2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
CID 62496023
5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide
CID 106399667
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid
CID 106400670
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
CID 83204135
N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 114184358
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
CID 62502616

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide (CID 106399671) is 2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide is NC(=S)c1c(Cl)cccc1NCc1ncon1.
What is the InChIKey of 2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide?
The InChIKey is CJBUKWLTKGQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c11-6-2-1-3-7(9(6)10(12)17)13-4-8-14-5-16-15-8/h1-3,5,13H,4H2,(H2,12,17).
What are the key properties of 2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide?
2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide has a molecular weight of 268.73 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 106399671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).