5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide

C13H21N3O2S2 — CID 114614258

IUPAC5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C13H21N3O2S2/c1-3-4-5-6-10(2)16-20(17,18)11-7-8-12(13(14)19)15-9-11/h7-10,16H,3-6H2,1-2H3,(H2,14,19)
InChIKeyKMBDJRZPASVPQP-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.96
Rot. Bonds8

About 5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide

5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide (PubChem CID 114614258) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide
PubChem CID114614258
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C13H21N3O2S2/c1-3-4-5-6-10(2)16-20(17,18)11-7-8-12(13(14)19)15-9-11/h7-10,16H,3-6H2,1-2H3,(H2,14,19)
InChIKeyKMBDJRZPASVPQP-UHFFFAOYSA-N
XLogP1.96
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 114614743
2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide
CID 63288607
5-[(1-methoxy-3-methylbutan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 114614543
N-hexan-2-yl-6-(methylamino)pyridine-3-sulfonamide
CID 62200287
4-(aminomethyl)-N-octan-2-ylbenzenesulfonamide
CID 61476963
4-amino-N-octan-2-ylbenzenesulfonamide
CID 61476612
2-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylacetamide
CID 114614169
5-[methyl(pentan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 114614174
5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide
CID 63750456
4-(heptan-2-ylsulfamoyl)benzoic acid
CID 43420676
5-[propan-2-yl(propyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614117
5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide
CID 103461809

Frequently Asked Questions

What is the IUPAC name of 5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The IUPAC name of 5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide (CID 114614258) is 5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide is CCCCCC(C)NS(=O)(=O)c1ccc(C(N)=S)nc1.
What is the InChIKey of 5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The InChIKey is KMBDJRZPASVPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-3-4-5-6-10(2)16-20(17,18)11-7-8-12(13(14)19)15-9-11/h7-10,16H,3-6H2,1-2H3,(H2,14,19).
What are the key properties of 5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide?
5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide has a molecular weight of 315.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(heptan-2-ylsulfamoyl)pyridine-2-carbothioamide is sourced from PubChem (CID 114614258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).