3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide

C11H12N4O2S3 — CID 106596914

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide
SMILESCc1nc(CNS(=O)(=O)c2cccnc2C(N)=S)cs1
InChIInChI=1S/C11H12N4O2S3/c1-7-15-8(6-19-7)5-14-20(16,17)9-3-2-4-13-10(9)11(12)18/h2-4,6,14H,5H2,1H3,(H2,12,18)
InChIKeyNICFFJBEKHJXTF-UHFFFAOYSA-N
MW328.44 g/mol
LogP0.96
Rot. Bonds5

About 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide (PubChem CID 106596914) has the molecular formula C11H12N4O2S3 and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide
PubChem CID106596914
Molecular FormulaC11H12N4O2S3
Molecular Weight328.44 g/mol
Exact Mass328.01
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide
SMILESCc1nc(CNS(=O)(=O)c2cccnc2C(N)=S)cs1
InChIInChI=1S/C11H12N4O2S3/c1-7-15-8(6-19-7)5-14-20(16,17)9-3-2-4-13-10(9)11(12)18/h2-4,6,14H,5H2,1H3,(H2,12,18)
InChIKeyNICFFJBEKHJXTF-UHFFFAOYSA-N
XLogP0.96
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597308
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-[(5-chlorothiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597414
3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597606
3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597973
3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide
CID 106597383
3-[(2-methylpyrazol-3-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597314
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 47044572
3-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]pyridine-2-carbothioamide
CID 106597364
3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596464
5-amino-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 61282243
2,4,5-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 3238536

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide (CID 106596914) is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide is Cc1nc(CNS(=O)(=O)c2cccnc2C(N)=S)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide?
The InChIKey is NICFFJBEKHJXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S3/c1-7-15-8(6-19-7)5-14-20(16,17)9-3-2-4-13-10(9)11(12)18/h2-4,6,14H,5H2,1H3,(H2,12,18).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide?
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide has a molecular weight of 328.44 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106596914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).