4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide

C11H13N5O2S2 — CID 64530384

IUPAC4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CS(=O)(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C11H13N5O2S2/c12-11(19)9-3-1-8(2-4-9)6-20(17,18)15-5-10-13-7-14-16-10/h1-4,7,15H,5-6H2,(H2,12,19)(H,13,14,16)
InChIKeyMNIBQYGPLFRBLJ-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.06
Rot. Bonds6

About 4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide

4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 64530384) has the molecular formula C11H13N5O2S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
PubChem CID64530384
Molecular FormulaC11H13N5O2S2
Molecular Weight311.39 g/mol
Exact Mass311.05
IUPAC Name4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CS(=O)(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C11H13N5O2S2/c12-11(19)9-3-1-8(2-4-9)6-20(17,18)15-5-10-13-7-14-16-10/h1-4,7,15H,5-6H2,(H2,12,19)(H,13,14,16)
InChIKeyMNIBQYGPLFRBLJ-UHFFFAOYSA-N
XLogP0.06
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64530382
4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 106399440
4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzamide
CID 54883543
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide
CID 64529596
4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 63303204
1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 63666633
1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 106013300
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid
CID 63664993
N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-ene-1-sulfonamide
CID 79673895
methyl 2-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)acetate
CID 61456841
4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid
CID 65347630

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide (CID 64530384) is 4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide is NC(=S)c1ccc(CS(=O)(=O)NCc2ncn[nH]2)cc1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is MNIBQYGPLFRBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S2/c12-11(19)9-3-1-8(2-4-9)6-20(17,18)15-5-10-13-7-14-16-10/h1-4,7,15H,5-6H2,(H2,12,19)(H,13,14,16).
What are the key properties of 4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide?
4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 311.39 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 64530384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).