3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide

C14H15N3O2S2 — CID 43523805

IUPAC3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
SMILESCC(NS(=O)(=O)c1cccc(C(N)=S)c1)c1cccnc1
InChIInChI=1S/C14H15N3O2S2/c1-10(12-5-3-7-16-9-12)17-21(18,19)13-6-2-4-11(8-13)14(15)20/h2-10,17H,1H3,(H2,15,20)
InChIKeyXQJLFKQUQNHGTC-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.76
Rot. Bonds5

About 3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide

3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide (PubChem CID 43523805) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
PubChem CID43523805
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
SMILESCC(NS(=O)(=O)c1cccc(C(N)=S)c1)c1cccnc1
InChIInChI=1S/C14H15N3O2S2/c1-10(12-5-3-7-16-9-12)17-21(18,19)13-6-2-4-11(8-13)14(15)20/h2-10,17H,1H3,(H2,15,20)
InChIKeyXQJLFKQUQNHGTC-UHFFFAOYSA-N
XLogP1.76
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.76
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

3-hydroxy-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 81258843
3-bromo-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 47111104
4-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]benzamide
CID 92520306
2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
CID 43523803
3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 43131461
3-(butan-2-ylsulfamoyl)benzenecarbothioamide
CID 24711607
N-(4-fluoro-3-methylphenyl)-3-(1-pyridin-3-ylethylsulfamoyl)benzamide
CID 90075293
3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate
CID 78835869
4-amino-3-chloro-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 115329699
3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 61470485
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
N-(1-pyridin-3-ylethyl)-1,3-benzodioxole-5-sulfonamide
CID 110724502

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide (CID 43523805) is 3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide is CC(NS(=O)(=O)c1cccc(C(N)=S)c1)c1cccnc1.
What is the InChIKey of 3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide?
The InChIKey is XQJLFKQUQNHGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-10(12-5-3-7-16-9-12)17-21(18,19)13-6-2-4-11(8-13)14(15)20/h2-10,17H,1H3,(H2,15,20).
What are the key properties of 3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide?
3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide has a molecular weight of 321.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 43523805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).