5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide

C13H14N4O2S2 — CID 114614071

IUPAC5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCCc2ccccn2)cn1
InChIInChI=1S/C13H14N4O2S2/c14-13(20)12-5-4-11(9-16-12)21(18,19)17-8-6-10-3-1-2-7-15-10/h1-5,7,9,17H,6,8H2,(H2,14,20)
InChIKeyPMUNKLGZLDVLEB-UHFFFAOYSA-N
MW322.42 g/mol
LogP0.63
Rot. Bonds6

About 5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide

5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide (PubChem CID 114614071) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide
PubChem CID114614071
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCCc2ccccn2)cn1
InChIInChI=1S/C13H14N4O2S2/c14-13(20)12-5-4-11(9-16-12)21(18,19)17-8-6-10-3-1-2-7-15-10/h1-5,7,9,17H,6,8H2,(H2,14,20)
InChIKeyPMUNKLGZLDVLEB-UHFFFAOYSA-N
XLogP0.63
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 50.63
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

3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide
CID 29293837
2-amino-N-(2-pyridin-2-ylethyl)pyrimidine-5-sulfonamide
CID 62149419
2-hydrazinyl-N-(2-pyridin-2-ylethyl)pyrimidine-5-sulfonamide
CID 61328516
5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide
CID 114614446
5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
3-(aminomethyl)-4-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 63287946
6-amino-5-chloro-N-(2-pyridin-2-ylethyl)pyridine-3-sulfonamide
CID 64607542
4-propyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 3704165
3,5-dichloro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 3799880
9,10-dioxo-N-(2-pyridin-2-ylethyl)anthracene-2-sulfonamide
CID 3694272
5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide
CID 103461809
2-hydroxy-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 81241460

Frequently Asked Questions

What is the IUPAC name of 5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide?
The IUPAC name of 5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide (CID 114614071) is 5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)NCCc2ccccn2)cn1.
What is the InChIKey of 5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide?
The InChIKey is PMUNKLGZLDVLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c14-13(20)12-5-4-11(9-16-12)21(18,19)17-8-6-10-3-1-2-7-15-10/h1-5,7,9,17H,6,8H2,(H2,14,20).
What are the key properties of 5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide?
5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide has a molecular weight of 322.42 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide is sourced from PubChem (CID 114614071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).