5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide

C14H15N3O2S2 — CID 114614064

IUPAC5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(N)=S)nc2)cc1C
InChIInChI=1S/C14H15N3O2S2/c1-9-3-4-11(7-10(9)2)17-21(18,19)12-5-6-13(14(15)20)16-8-12/h3-8,17H,1-2H3,(H2,15,20)
InChIKeyLNTJSUUGZNUELB-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.13
Rot. Bonds4

About 5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide

5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 114614064) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID114614064
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(N)=S)nc2)cc1C
InChIInChI=1S/C14H15N3O2S2/c1-9-3-4-11(7-10(9)2)17-21(18,19)12-5-6-13(14(15)20)16-8-12/h3-8,17H,1-2H3,(H2,15,20)
InChIKeyLNTJSUUGZNUELB-UHFFFAOYSA-N
XLogP2.13
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.13
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

5-[(3-chloro-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613979
5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614005
5-[(3-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613978
6-chloro-N-(3,4-dimethylphenyl)pyridine-3-sulfonamide
CID 4729839
5-[(3-methyl-2-pyridinyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614077
5-[(3-chloro-2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114613985
5-[2-(dimethylamino)ethylsulfamoyl]pyridine-2-carbothioamide
CID 114613962
5-[(5-bromo-2-fluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614162
4-N-(3,4-dimethylphenyl)-1-N-methylbenzene-1,4-disulfonamide
CID 46555814
5-(3,3,3-trifluoropropylsulfamoyl)pyridine-2-carbothioamide
CID 114614446
2-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylacetamide
CID 114614169
5-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 107642048

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide (CID 114614064) is 5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide is Cc1ccc(NS(=O)(=O)c2ccc(C(N)=S)nc2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is LNTJSUUGZNUELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-9-3-4-11(7-10(9)2)17-21(18,19)12-5-6-13(14(15)20)16-8-12/h3-8,17H,1-2H3,(H2,15,20).
What are the key properties of 5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide?
5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 321.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).