5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide

C12H19N3O2S2 — CID 114614117

IUPAC5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCCCN(C(C)C)S(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H19N3O2S2/c1-4-7-15(9(2)3)19(16,17)10-5-6-11(12(13)18)14-8-10/h5-6,8-9H,4,7H2,1-3H3,(H2,13,18)
InChIKeyYJEPBYSDZMPKSA-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.52
Rot. Bonds6

About 5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide

5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614117) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID114614117
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCCCN(C(C)C)S(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H19N3O2S2/c1-4-7-15(9(2)3)19(16,17)10-5-6-11(12(13)18)14-8-10/h5-6,8-9H,4,7H2,1-3H3,(H2,13,18)
InChIKeyYJEPBYSDZMPKSA-UHFFFAOYSA-N
XLogP1.52
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[methyl(pentan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 114614174
5-(dimethylsulfamoyl)pyridine-2-carbothioamide
CID 114614067
5-[bis(2-hydroxyethyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614213
5-[3-(dimethylamino)propyl-methylsulfamoyl]pyridine-2-carbothioamide
CID 114614476
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide
CID 63288509
5-[propan-2-yl(propyl)amino]pyridine-2-carbothioamide
CID 115488219
5-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614340
5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 114614258
5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614394
5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
5-[cyclopentylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614470
5-[methyl(1H-pyrazol-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614500

Frequently Asked Questions

What is the IUPAC name of 5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide (CID 114614117) is 5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide is CCCN(C(C)C)S(=O)(=O)c1ccc(C(N)=S)nc1.
What is the InChIKey of 5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is YJEPBYSDZMPKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-4-7-15(9(2)3)19(16,17)10-5-6-11(12(13)18)14-8-10/h5-6,8-9H,4,7H2,1-3H3,(H2,13,18).
What are the key properties of 5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide?
5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 301.44 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).