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

C12H14N4O3S2 — CID 106399385

IUPAC3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
SMILESCc1nc(CNS(=O)(=O)Cc2cccc(C(N)=S)c2)no1
InChIInChI=1S/C12H14N4O3S2/c1-8-15-11(16-19-8)6-14-21(17,18)7-9-3-2-4-10(5-9)12(13)20/h2-5,14H,6-7H2,1H3,(H2,13,20)
InChIKeyFNGGZUYLPNZDOR-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.63
Rot. Bonds6

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

3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide (PubChem CID 106399385) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
PubChem CID106399385
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Name3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
SMILESCc1nc(CNS(=O)(=O)Cc2cccc(C(N)=S)c2)no1
InChIInChI=1S/C12H14N4O3S2/c1-8-15-11(16-19-8)6-14-21(17,18)7-9-3-2-4-10(5-9)12(13)20/h2-5,14H,6-7H2,1H3,(H2,13,20)
InChIKeyFNGGZUYLPNZDOR-UHFFFAOYSA-N
XLogP0.63
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.63
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

1-[3-(methylaminomethyl)phenyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanesulfonamide
CID 106410708
1-(3-chlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanesulfonamide
CID 46970053
3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399412
3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106372384
1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide
CID 106423664
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
1-[4-(methylaminomethyl)phenyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanesulfonamide
CID 106410779
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399377
3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide
CID 61470628
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 114183854

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide (CID 106399385) is 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide is Cc1nc(CNS(=O)(=O)Cc2cccc(C(N)=S)c2)no1.
What is the InChIKey of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
The InChIKey is FNGGZUYLPNZDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-8-15-11(16-19-8)6-14-21(17,18)7-9-3-2-4-10(5-9)12(13)20/h2-5,14H,6-7H2,1H3,(H2,13,20).
What are the key properties of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide?
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide has a molecular weight of 326.40 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 106399385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).