3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide

C12H19N3O2S2 — CID 106597826

IUPAC3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
SMILESCC(NS(=O)(=O)c1cccnc1C(N)=S)C(C)(C)C
InChIInChI=1S/C12H19N3O2S2/c1-8(12(2,3)4)15-19(16,17)9-6-5-7-14-10(9)11(13)18/h5-8,15H,1-4H3,(H2,13,18)
InChIKeyRMIFQFBGRAPTCH-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.43
Rot. Bonds4

About 3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide

3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide (PubChem CID 106597826) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
PubChem CID106597826
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
SMILESCC(NS(=O)(=O)c1cccnc1C(N)=S)C(C)(C)C
InChIInChI=1S/C12H19N3O2S2/c1-8(12(2,3)4)15-19(16,17)9-6-5-7-14-10(9)11(13)18/h5-8,15H,1-4H3,(H2,13,18)
InChIKeyRMIFQFBGRAPTCH-UHFFFAOYSA-N
XLogP1.43
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate
CID 106596603
3-(1-cyclopropylethylsulfamoyl)pyridine-2-carbothioamide
CID 106596618
3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide
CID 106596928
3-(dicyclopropylmethylsulfamoyl)pyridine-2-carbothioamide
CID 106596886
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107642035
3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597062
3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597973
3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106596888
3-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106597836
3-(1-thiophen-2-ylpropylsulfamoyl)pyridine-2-carbothioamide
CID 106596907
3-(phenylsulfamoyl)pyridine-2-carbothioamide
CID 106596278

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The IUPAC name of 3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide (CID 106597826) is 3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide is CC(NS(=O)(=O)c1cccnc1C(N)=S)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The InChIKey is RMIFQFBGRAPTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-8(12(2,3)4)15-19(16,17)9-6-5-7-14-10(9)11(13)18/h5-8,15H,1-4H3,(H2,13,18).
What are the key properties of 3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide?
3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide has a molecular weight of 301.44 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide is sourced from PubChem (CID 106597826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).