5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

C7H12N2S3 — CID 18711573

IUPAC5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(C)CSc1n[nH]c(=S)s1
InChIInChI=1S/C7H12N2S3/c1-3-5(2)4-11-7-9-8-6(10)12-7/h5H,3-4H2,1-2H3,(H,8,10)
InChIKeyYPFRZMRMBTVBIK-UHFFFAOYSA-N
MW220.39 g/mol
LogP3.34
Rot. Bonds4

About 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 18711573) has the molecular formula C7H12N2S3 and a molecular weight of 220.39 g/mol. Its IUPAC name is 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID18711573
Molecular FormulaC7H12N2S3
Molecular Weight220.39 g/mol
Exact Mass220.02
IUPAC Name5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(C)CSc1n[nH]c(=S)s1
InChIInChI=1S/C7H12N2S3/c1-3-5(2)4-11-7-9-8-6(10)12-7/h5H,3-4H2,1-2H3,(H,8,10)
InChIKeyYPFRZMRMBTVBIK-UHFFFAOYSA-N
XLogP3.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.39
LogP ≤ 53.34
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-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (CID 18711573) is 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is CCC(C)CSc1n[nH]c(=S)s1.
What is the InChIKey of 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YPFRZMRMBTVBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S3/c1-3-5(2)4-11-7-9-8-6(10)12-7/h5H,3-4H2,1-2H3,(H,8,10).
What are the key properties of 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 220.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18711573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).