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

C13H14N6S3 — CID 78812891

IUPAC3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESCCCn1nnnc1CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C13H14N6S3/c1-2-8-18-11(14-16-17-18)9-21-12-15-19(13(20)22-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyIKTXOHOOCDMWGH-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.35
Rot. Bonds6

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

3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione (PubChem CID 78812891) has the molecular formula C13H14N6S3 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
PubChem CID78812891
Molecular FormulaC13H14N6S3
Molecular Weight350.50 g/mol
Exact Mass350.04
IUPAC Name3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESCCCn1nnnc1CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C13H14N6S3/c1-2-8-18-11(14-16-17-18)9-21-12-15-19(13(20)22-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyIKTXOHOOCDMWGH-UHFFFAOYSA-N
XLogP3.35
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.35
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-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 27715089
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994248
5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 60558950
5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9199499
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2525775
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole
CID 47009351
3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 7994494
5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 87009329
5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 55883184
4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
CID 43299209
4-[(1-propyltetrazol-5-yl)methylsulfanyl]phenol
CID 60864055
N-(2,3-dimethylphenyl)-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9483794

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione (CID 78812891) is 3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione is CCCn1nnnc1CSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of 3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is IKTXOHOOCDMWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S3/c1-2-8-18-11(14-16-17-18)9-21-12-15-19(13(20)22-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of 3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 350.50 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 78812891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).