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

C16H12N6S3 — CID 27715089

IUPAC3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCc2nnnn2-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C16H12N6S3/c23-16-22(13-9-5-2-6-10-13)18-15(25-16)24-11-14-17-19-20-21(14)12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyOGVOBERZPTXMTR-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.93
Rot. Bonds5

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

3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione (PubChem CID 27715089) has the molecular formula C16H12N6S3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
PubChem CID27715089
Molecular FormulaC16H12N6S3
Molecular Weight384.52 g/mol
Exact Mass384.03
IUPAC Name3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCc2nnnn2-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C16H12N6S3/c23-16-22(13-9-5-2-6-10-13)18-15(25-16)24-11-14-17-19-20-21(14)12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyOGVOBERZPTXMTR-UHFFFAOYSA-N
XLogP3.93
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 78812891
5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 60558950
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994248
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2525775
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-4,5-dihydro-1,3-thiazole
CID 4894638
5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione
CID 56794394
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
N-(3-fluorophenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 27748517
3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 7994494
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2437951
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenol
CID 104590232
2-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 7994260

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione (CID 27715089) is 3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione is S=c1sc(SCc2nnnn2-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is OGVOBERZPTXMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6S3/c23-16-22(13-9-5-2-6-10-13)18-15(25-16)24-11-14-17-19-20-21(14)12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of 3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 384.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 27715089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).