5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

C12H10N4OS3 — CID 18147442

IUPAC5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESCc1noc(CSc2nn(-c3ccccc3)c(=S)s2)n1
InChIInChI=1S/C12H10N4OS3/c1-8-13-10(17-15-8)7-19-11-14-16(12(18)20-11)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyAMVQJZJKPFKGSR-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.65
Rot. Bonds4

About 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (PubChem CID 18147442) has the molecular formula C12H10N4OS3 and a molecular weight of 322.44 g/mol. Its IUPAC name is 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
PubChem CID18147442
Molecular FormulaC12H10N4OS3
Molecular Weight322.44 g/mol
Exact Mass322.00
IUPAC Name5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESCc1noc(CSc2nn(-c3ccccc3)c(=S)s2)n1
InChIInChI=1S/C12H10N4OS3/c1-8-13-10(17-15-8)7-19-11-14-16(12(18)20-11)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyAMVQJZJKPFKGSR-UHFFFAOYSA-N
XLogP3.65
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione 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-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 27715089
3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 78812891
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2525775
5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione
CID 56794394
3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 7528650
3-methyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 51330306
5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 55883184
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166667
3-(2-methylphenyl)-5-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 8580973
benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 84603930
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7405546
N-(3-methyl-1,2-oxazol-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 51307138

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (CID 18147442) is 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is Cc1noc(CSc2nn(-c3ccccc3)c(=S)s2)n1.
What is the InChIKey of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is AMVQJZJKPFKGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS3/c1-8-13-10(17-15-8)7-19-11-14-16(12(18)20-11)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 322.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18147442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).