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

C10H10N2S3 — CID 15444291

IUPAC5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(CSc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H10N2S3/c1-7-2-4-8(5-3-7)6-14-10-12-11-9(13)15-10/h2-5H,6H2,1H3,(H,11,13)
InChIKeyYSRMWSMTNWPIDU-UHFFFAOYSA-N
MW254.41 g/mol
LogP3.80
Rot. Bonds3

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

5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 15444291) has the molecular formula C10H10N2S3 and a molecular weight of 254.41 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID15444291
Molecular FormulaC10H10N2S3
Molecular Weight254.41 g/mol
Exact Mass254.00
IUPAC Name5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(CSc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H10N2S3/c1-7-2-4-8(5-3-7)6-14-10-12-11-9(13)15-10/h2-5H,6H2,1H3,(H,11,13)
InChIKeyYSRMWSMTNWPIDU-UHFFFAOYSA-N
XLogP3.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 15444291) is 5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is Cc1ccc(CSc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YSRMWSMTNWPIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S3/c1-7-2-4-8(5-3-7)6-14-10-12-11-9(13)15-10/h2-5H,6H2,1H3,(H,11,13).
What are the key properties of 5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 254.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 15444291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).