5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine

C12H14ClN3S3 — CID 164576197

IUPAC5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCSSc1nnc(Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H14ClN3S3/c1-2-3-8-17-19-12-16-15-11(18-12)14-10-6-4-9(13)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyWFHCTVHLUWEQAA-UHFFFAOYSA-N
MW331.92 g/mol
LogP5.48
Rot. Bonds7

About 5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine

5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 164576197) has the molecular formula C12H14ClN3S3 and a molecular weight of 331.92 g/mol. Its IUPAC name is 5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID164576197
Molecular FormulaC12H14ClN3S3
Molecular Weight331.92 g/mol
Exact Mass331.00
IUPAC Name5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCSSc1nnc(Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H14ClN3S3/c1-2-3-8-17-19-12-16-15-11(18-12)14-10-6-4-9(13)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyWFHCTVHLUWEQAA-UHFFFAOYSA-N
XLogP5.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.92
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine (CID 164576197) is 5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine is CCCCSSc1nnc(Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WFHCTVHLUWEQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S3/c1-2-3-8-17-19-12-16-15-11(18-12)14-10-6-4-9(13)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,15).
What are the key properties of 5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine?
5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 331.92 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butyldisulfanyl)-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 164576197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).