3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide

C14H15N3O2S2 — CID 29293837

IUPAC3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)NCCc2ccccn2)c1
InChIInChI=1S/C14H15N3O2S2/c15-14(20)11-4-3-6-13(10-11)21(18,19)17-9-7-12-5-1-2-8-16-12/h1-6,8,10,17H,7,9H2,(H2,15,20)
InChIKeyFZYVNSFCGNRKEF-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.24
Rot. Bonds6

About 3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide

3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide (PubChem CID 29293837) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide
PubChem CID29293837
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)NCCc2ccccn2)c1
InChIInChI=1S/C14H15N3O2S2/c15-14(20)11-4-3-6-13(10-11)21(18,19)17-9-7-12-5-1-2-8-16-12/h1-6,8,10,17H,7,9H2,(H2,15,20)
InChIKeyFZYVNSFCGNRKEF-UHFFFAOYSA-N
XLogP1.24
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide
CID 114614071
N-cyclopentyl-3-(2-pyridin-2-ylethylsulfamoyl)benzamide
CID 72859318
3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide
CID 43552526
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63330559
2-amino-N-(2-pyridin-2-ylethyl)pyrimidine-5-sulfonamide
CID 62149419
3,5-dichloro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 3799880
3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63239809
9,10-dioxo-N-(2-pyridin-2-ylethyl)anthracene-2-sulfonamide
CID 3694272
3-(aminomethyl)-4-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 63287946
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
2-hydrazinyl-N-(2-pyridin-2-ylethyl)pyrimidine-5-sulfonamide
CID 61328516

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide (CID 29293837) is 3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide is NC(=S)c1cccc(S(=O)(=O)NCCc2ccccn2)c1.
What is the InChIKey of 3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide?
The InChIKey is FZYVNSFCGNRKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c15-14(20)11-4-3-6-13(10-11)21(18,19)17-9-7-12-5-1-2-8-16-12/h1-6,8,10,17H,7,9H2,(H2,15,20).
What are the key properties of 3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide?
3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide has a molecular weight of 321.43 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 29293837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).