3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide

C12H14N4O3S2 — CID 106399412

IUPAC3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(C(N)=S)cc2C)no1
InChIInChI=1S/C12H14N4O3S2/c1-7-5-9(12(13)20)3-4-10(7)21(17,18)14-6-11-15-8(2)19-16-11/h3-5,14H,6H2,1-2H3,(H2,13,20)
InChIKeyUUMDRZMYNOCCIY-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.80
Rot. Bonds5

About 3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide

3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 106399412) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID106399412
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Name3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(C(N)=S)cc2C)no1
InChIInChI=1S/C12H14N4O3S2/c1-7-5-9(12(13)20)3-4-10(7)21(17,18)14-6-11-15-8(2)19-16-11/h3-5,14H,6H2,1-2H3,(H2,13,20)
InChIKeyUUMDRZMYNOCCIY-UHFFFAOYSA-N
XLogP0.80
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.80
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-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394852
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106399385
2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399377
3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998104
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998562
4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998289
3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 106998653
3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998420
2-amino-4-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391941
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394862
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 114183854
3-amino-2,4-dichloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391987

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide (CID 106399412) is 3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide is Cc1nc(CNS(=O)(=O)c2ccc(C(N)=S)cc2C)no1.
What is the InChIKey of 3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is UUMDRZMYNOCCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-7-5-9(12(13)20)3-4-10(7)21(17,18)14-6-11-15-8(2)19-16-11/h3-5,14H,6H2,1-2H3,(H2,13,20).
What are the key properties of 3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide?
3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 326.40 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106399412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).