2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide

C14H15N3O2S2 — CID 79186142

IUPAC2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide
SMILESCc1cccnc1NS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C14H15N3O2S2/c1-10-3-2-8-16-14(10)17-21(18,19)12-6-4-11(5-7-12)9-13(15)20/h2-8H,9H2,1H3,(H2,15,20)(H,16,17)
InChIKeyLFTNVFHOPIOCGZ-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.02
Rot. Bonds5

About 2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide

2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide (PubChem CID 79186142) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide
PubChem CID79186142
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide
SMILESCc1cccnc1NS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C14H15N3O2S2/c1-10-3-2-8-16-14(10)17-21(18,19)12-6-4-11(5-7-12)9-13(15)20/h2-8H,9H2,1H3,(H2,15,20)(H,16,17)
InChIKeyLFTNVFHOPIOCGZ-UHFFFAOYSA-N
XLogP2.02
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide (CID 79186142) is 2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide is Cc1cccnc1NS(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide?
The InChIKey is LFTNVFHOPIOCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-10-3-2-8-16-14(10)17-21(18,19)12-6-4-11(5-7-12)9-13(15)20/h2-8H,9H2,1H3,(H2,15,20)(H,16,17).
What are the key properties of 2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide?
2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide has a molecular weight of 321.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide is sourced from PubChem (CID 79186142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).