5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

C16H14N2S3 — CID 7994248

IUPAC5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(CSc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C16H14N2S3/c1-12-7-9-13(10-8-12)11-20-15-17-18(16(19)21-15)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyJANJJGOBJDFJRJ-UHFFFAOYSA-N
MW330.50 g/mol
LogP5.26
Rot. Bonds4

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

5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (PubChem CID 7994248) has the molecular formula C16H14N2S3 and a molecular weight of 330.50 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
PubChem CID7994248
Molecular FormulaC16H14N2S3
Molecular Weight330.50 g/mol
Exact Mass330.03
IUPAC Name5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(CSc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C16H14N2S3/c1-12-7-9-13(10-8-12)11-20-15-17-18(16(19)21-15)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyJANJJGOBJDFJRJ-UHFFFAOYSA-N
XLogP5.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7405546
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide
CID 52851151
5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 18147442
3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 27715089
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2525775
4-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 3269537
3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 78812891
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994176
1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18076603
[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 112759873
[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone
CID 112762924
5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione
CID 56794394

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (CID 7994248) is 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is Cc1ccc(CSc2nn(-c3ccccc3)c(=S)s2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is JANJJGOBJDFJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S3/c1-12-7-9-13(10-8-12)11-20-15-17-18(16(19)21-15)14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 330.50 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 7994248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).