5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

C15H16N4S3 — CID 87009329

IUPAC5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESCn1cc(CCCSc2nn(-c3ccccc3)c(=S)s2)cn1
InChIInChI=1S/C15H16N4S3/c1-18-11-12(10-16-18)6-5-9-21-14-17-19(15(20)22-14)13-7-3-2-4-8-13/h2-4,7-8,10-11H,5-6,9H2,1H3
InChIKeyJKBYTGBUBIUTTQ-UHFFFAOYSA-N
MW348.52 g/mol
LogP4.12
Rot. Bonds6

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

5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (PubChem CID 87009329) has the molecular formula C15H16N4S3 and a molecular weight of 348.52 g/mol. Its IUPAC name is 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
PubChem CID87009329
Molecular FormulaC15H16N4S3
Molecular Weight348.52 g/mol
Exact Mass348.05
IUPAC Name5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESCn1cc(CCCSc2nn(-c3ccccc3)c(=S)s2)cn1
InChIInChI=1S/C15H16N4S3/c1-18-11-12(10-16-18)6-5-9-21-14-17-19(15(20)22-14)13-7-3-2-4-8-13/h2-4,7-8,10-11H,5-6,9H2,1H3
InChIKeyJKBYTGBUBIUTTQ-UHFFFAOYSA-N
XLogP4.12
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (CID 87009329) is 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is Cn1cc(CCCSc2nn(-c3ccccc3)c(=S)s2)cn1.
What is the InChIKey of 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is JKBYTGBUBIUTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S3/c1-18-11-12(10-16-18)6-5-9-21-14-17-19(15(20)22-14)13-7-3-2-4-8-13/h2-4,7-8,10-11H,5-6,9H2,1H3.
What are the key properties of 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 348.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 87009329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).