2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide

C14H15N3O2S2 — CID 43523803

IUPAC2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
SMILESCC(NS(=O)(=O)c1ccccc1C(N)=S)c1cccnc1
InChIInChI=1S/C14H15N3O2S2/c1-10(11-5-4-8-16-9-11)17-21(18,19)13-7-3-2-6-12(13)14(15)20/h2-10,17H,1H3,(H2,15,20)
InChIKeyVLSOHJJLBRXCBT-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.76
Rot. Bonds5

About 2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide

2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide (PubChem CID 43523803) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
PubChem CID43523803
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
SMILESCC(NS(=O)(=O)c1ccccc1C(N)=S)c1cccnc1
InChIInChI=1S/C14H15N3O2S2/c1-10(11-5-4-8-16-9-11)17-21(18,19)13-7-3-2-6-12(13)14(15)20/h2-10,17H,1H3,(H2,15,20)
InChIKeyVLSOHJJLBRXCBT-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-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
CID 43523805
2,3-dichloro-N-[(1R)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 40673104
2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 95310179
2,4,5-trimethyl-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 71954745
4-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]benzamide
CID 92520306
3-(aminomethyl)-2-methyl-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 106021295
3-amino-2,5-dimethyl-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 79885270
2-fluoro-4,5-dimethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 35312001
2-[(2-carbamothioylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 61467920
2-(aminomethyl)-5-fluoro-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 106021137
2,6-difluoro-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 47111106
3-hydroxy-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 81258843

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide (CID 43523803) is 2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide is CC(NS(=O)(=O)c1ccccc1C(N)=S)c1cccnc1.
What is the InChIKey of 2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide?
The InChIKey is VLSOHJJLBRXCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-10(11-5-4-8-16-9-11)17-21(18,19)13-7-3-2-6-12(13)14(15)20/h2-10,17H,1H3,(H2,15,20).
What are the key properties of 2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide?
2-(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 2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 43523803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).