4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide

C11H12N4O3S2 — CID 106399440

IUPAC4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CS(=O)(=O)NCc2ncon2)cc1
InChIInChI=1S/C11H12N4O3S2/c12-11(19)9-3-1-8(2-4-9)6-20(16,17)14-5-10-13-7-18-15-10/h1-4,7,14H,5-6H2,(H2,12,19)
InChIKeyTYSNBMLEKMHCJF-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.32
Rot. Bonds6

About 4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide

4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 106399440) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide
PubChem CID106399440
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC Name4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CS(=O)(=O)NCc2ncon2)cc1
InChIInChI=1S/C11H12N4O3S2/c12-11(19)9-3-1-8(2-4-9)6-20(16,17)14-5-10-13-7-18-15-10/h1-4,7,14H,5-6H2,(H2,12,19)
InChIKeyTYSNBMLEKMHCJF-UHFFFAOYSA-N
XLogP0.32
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 64530384
4-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 63303204
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106399385
3-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfamoyl)benzoic acid
CID 106392086
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
CID 63004382
4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide
CID 83141703
2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide
CID 106392094
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
4-(aminomethyl)-2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106411026
4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61023841

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide (CID 106399440) is 4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide is NC(=S)c1ccc(CS(=O)(=O)NCc2ncon2)cc1.
What is the InChIKey of 4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is TYSNBMLEKMHCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c12-11(19)9-3-1-8(2-4-9)6-20(16,17)14-5-10-13-7-18-15-10/h1-4,7,14H,5-6H2,(H2,12,19).
What are the key properties of 4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide?
4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 312.38 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 106399440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).