3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide

C12H15N5O2S2 — CID 63330559

IUPAC3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide
SMILESCn1cnnc1CCNS(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H15N5O2S2/c1-17-8-14-16-11(17)5-6-15-21(18,19)10-4-2-3-9(7-10)12(13)20/h2-4,7-8,15H,5-6H2,1H3,(H2,13,20)
InChIKeyFWQWESPJOVZKKC-UHFFFAOYSA-N
MW325.42 g/mol
LogP-0.03
Rot. Bonds6

About 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide

3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide (PubChem CID 63330559) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide
PubChem CID63330559
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC Name3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide
SMILESCn1cnnc1CCNS(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H15N5O2S2/c1-17-8-14-16-11(17)5-6-15-21(18,19)10-4-2-3-9(7-10)12(13)20/h2-4,7-8,15H,5-6H2,1H3,(H2,13,20)
InChIKeyFWQWESPJOVZKKC-UHFFFAOYSA-N
XLogP-0.03
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63330176
3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332490
3-amino-4-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332758
3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide
CID 43552526
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272
3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide
CID 29293837
3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872977
3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63239809
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 79203532
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332712
4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
CID 127266249

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide (CID 63330559) is 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide is Cn1cnnc1CCNS(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide?
The InChIKey is FWQWESPJOVZKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c1-17-8-14-16-11(17)5-6-15-21(18,19)10-4-2-3-9(7-10)12(13)20/h2-4,7-8,15H,5-6H2,1H3,(H2,13,20).
What are the key properties of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide?
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide has a molecular weight of 325.42 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63330559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).