5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide

C4H5N3S3 — CID 154577344

IUPAC5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide
SMILESCSc1nnc(C(N)=S)s1
InChIInChI=1S/C4H5N3S3/c1-9-4-7-6-3(10-4)2(5)8/h1H3,(H2,5,8)
InChIKeyVBEXTONMCJLPQL-UHFFFAOYSA-N
MW191.31 g/mol
LogP0.89
Rot. Bonds2

About 5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide

5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide (PubChem CID 154577344) has the molecular formula C4H5N3S3 and a molecular weight of 191.31 g/mol. Its IUPAC name is 5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide.

Molecular Properties

Compound Name5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide
PubChem CID154577344
Molecular FormulaC4H5N3S3
Molecular Weight191.31 g/mol
Exact Mass190.96
IUPAC Name5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide
SMILESCSc1nnc(C(N)=S)s1
InChIInChI=1S/C4H5N3S3/c1-9-4-7-6-3(10-4)2(5)8/h1H3,(H2,5,8)
InChIKeyVBEXTONMCJLPQL-UHFFFAOYSA-N
XLogP0.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide?
The IUPAC name of 5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide (CID 154577344) is 5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide.
What is the SMILES notation for 5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide?
The canonical SMILES for 5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide is CSc1nnc(C(N)=S)s1.
What is the InChIKey of 5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide?
The InChIKey is VBEXTONMCJLPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S3/c1-9-4-7-6-3(10-4)2(5)8/h1H3,(H2,5,8).
What are the key properties of 5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide?
5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide has a molecular weight of 191.31 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1,3,4-thiadiazole-2-carbothioamide is sourced from PubChem (CID 154577344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).