3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide

C12H13N3O2S3 — CID 106596615

IUPAC3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCN(Cc1cccs1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H13N3O2S3/c1-15(8-9-4-3-7-19-9)20(16,17)10-5-2-6-14-11(10)12(13)18/h2-7H,8H2,1H3,(H2,13,18)
InChIKeyCBUNTWSYBXYSTG-UHFFFAOYSA-N
MW327.46 g/mol
LogP1.60
Rot. Bonds5

About 3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide

3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 106596615) has the molecular formula C12H13N3O2S3 and a molecular weight of 327.46 g/mol. Its IUPAC name is 3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID106596615
Molecular FormulaC12H13N3O2S3
Molecular Weight327.46 g/mol
Exact Mass327.02
IUPAC Name3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCN(Cc1cccs1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H13N3O2S3/c1-15(8-9-4-3-7-19-9)20(16,17)10-5-2-6-14-11(10)12(13)18/h2-7H,8H2,1H3,(H2,13,18)
InChIKeyCBUNTWSYBXYSTG-UHFFFAOYSA-N
XLogP1.60
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-hydroxypropyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 114230219
5-[methyl(thiophen-2-ylmethyl)sulfamoyl]thiophene-2-carbothioamide
CID 106270368
3-amino-N,2-dimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43527306
3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597236
3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597356
3-(1-thiophen-2-ylpropylsulfamoyl)pyridine-2-carbothioamide
CID 106596907
3-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrazine-2-carbothioamide
CID 62684451
3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596790
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
3-amino-N-methyl-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide
CID 104741052
2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide
CID 61452711
3-[methyl-(2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597154

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide (CID 106596615) is 3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide is CN(Cc1cccs1)S(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is CBUNTWSYBXYSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S3/c1-15(8-9-4-3-7-19-9)20(16,17)10-5-2-6-14-11(10)12(13)18/h2-7H,8H2,1H3,(H2,13,18).
What are the key properties of 3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 327.46 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106596615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).