3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide

C14H23N3O2S2 — CID 106597062

IUPAC3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C14H23N3O2S2/c1-13(2,3)9-14(4,5)17-21(18,19)10-7-6-8-16-11(10)12(15)20/h6-8,17H,9H2,1-5H3,(H2,15,20)
InChIKeyHIJRVEZVABVHEW-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.21
Rot. Bonds5

About 3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide

3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide (PubChem CID 106597062) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide
PubChem CID106597062
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C14H23N3O2S2/c1-13(2,3)9-14(4,5)17-21(18,19)10-7-6-8-16-11(10)12(15)20/h6-8,17H,9H2,1-5H3,(H2,15,20)
InChIKeyHIJRVEZVABVHEW-UHFFFAOYSA-N
XLogP2.21
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.21
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

3-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106597836
2-chloro-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-sulfonamide
CID 61046080
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597826
3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597973
3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide
CID 106597383
3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596464
3-(phenylsulfamoyl)pyridine-2-carbothioamide
CID 106596278
3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107600488
3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107642035
ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate
CID 106597141
3-(dicyclopropylmethylsulfamoyl)pyridine-2-carbothioamide
CID 106596886

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The IUPAC name of 3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide (CID 106597062) is 3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide is CC(C)(C)CC(C)(C)NS(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide?
The InChIKey is HIJRVEZVABVHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-13(2,3)9-14(4,5)17-21(18,19)10-7-6-8-16-11(10)12(15)20/h6-8,17H,9H2,1-5H3,(H2,15,20).
What are the key properties of 3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide?
3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide has a molecular weight of 329.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide is sourced from PubChem (CID 106597062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).