5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide

C12H19N3O2S2 — CID 103461809

IUPAC5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H19N3O2S2/c1-4-12(2,3)8-15-19(16,17)9-5-6-10(11(13)18)14-7-9/h5-7,15H,4,8H2,1-3H3,(H2,13,18)
InChIKeyDRALQOVBDMZAGN-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.43
Rot. Bonds6

About 5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide

5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide (PubChem CID 103461809) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide
PubChem CID103461809
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H19N3O2S2/c1-4-12(2,3)8-15-19(16,17)9-5-6-10(11(13)18)14-7-9/h5-7,15H,4,8H2,1-3H3,(H2,13,18)
InChIKeyDRALQOVBDMZAGN-UHFFFAOYSA-N
XLogP1.43
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.43
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

5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide
CID 114614446
N-(2,2-dimethylbutyl)-6-(ethylamino)pyridine-3-sulfonamide
CID 103464350
5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
5-(2-cyclohexylethylsulfamoyl)pyridine-2-carbothioamide
CID 114614203
2-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylacetamide
CID 114614169
5-[(3-methyl-1,2-oxazol-5-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614370
5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614024
5-[(4-methylcyclohexyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614449
5-(2-pyridin-2-ylethylsulfamoyl)pyridine-2-carbothioamide
CID 114614071
5-[(2-methylcyclopentyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 107418739
5-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 107642048
3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 114614674

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide?
The IUPAC name of 5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide (CID 103461809) is 5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide is CCC(C)(C)CNS(=O)(=O)c1ccc(C(N)=S)nc1.
What is the InChIKey of 5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide?
The InChIKey is DRALQOVBDMZAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-4-12(2,3)8-15-19(16,17)9-5-6-10(11(13)18)14-7-9/h5-7,15H,4,8H2,1-3H3,(H2,13,18).
What are the key properties of 5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide?
5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide has a molecular weight of 301.44 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutylsulfamoyl)pyridine-2-carbothioamide is sourced from PubChem (CID 103461809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).