3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide

C13H15N3O2S3 — CID 106597606

IUPAC3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
SMILESCCc1ccsc1CNS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H15N3O2S3/c1-2-9-5-7-20-10(9)8-16-21(17,18)11-4-3-6-15-12(11)13(14)19/h3-7,16H,2,8H2,1H3,(H2,14,19)
InChIKeyAVPFXVCKXJTBBD-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.82
Rot. Bonds6

About 3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide

3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide (PubChem CID 106597606) has the molecular formula C13H15N3O2S3 and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
PubChem CID106597606
Molecular FormulaC13H15N3O2S3
Molecular Weight341.48 g/mol
Exact Mass341.03
IUPAC Name3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
SMILESCCc1ccsc1CNS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H15N3O2S3/c1-2-9-5-7-20-10(9)8-16-21(17,18)11-4-3-6-15-12(11)13(14)19/h3-7,16H,2,8H2,1H3,(H2,14,19)
InChIKeyAVPFXVCKXJTBBD-UHFFFAOYSA-N
XLogP1.82
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106596914
3-[(5-chlorothiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597414
3-[(2-methylpyrazol-3-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597314
3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597973
3-(2-methylsulfanylethylsulfamoyl)pyridine-2-carbothioamide
CID 106597383
3-(1-thiophen-2-ylpropylsulfamoyl)pyridine-2-carbothioamide
CID 106596907
ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate
CID 106597141
2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-N-cyclopropylacetamide
CID 106596660
3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597062
3-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]pyridine-2-carbothioamide
CID 106597364

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide (CID 106597606) is 3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide is CCc1ccsc1CNS(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide?
The InChIKey is AVPFXVCKXJTBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S3/c1-2-9-5-7-20-10(9)8-16-21(17,18)11-4-3-6-15-12(11)13(14)19/h3-7,16H,2,8H2,1H3,(H2,14,19).
What are the key properties of 3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide?
3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide has a molecular weight of 341.48 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylthiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106597606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).