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

C12H14ClN3S3 — CID 141480179

IUPAC5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCSSc1nnc(Nc2cccc(Cl)c2)s1
InChIInChI=1S/C12H14ClN3S3/c1-2-3-7-17-19-12-16-15-11(18-12)14-10-6-4-5-9(13)8-10/h4-6,8H,2-3,7H2,1H3,(H,14,15)
InChIKeyORBSTRLCRTZXJC-UHFFFAOYSA-N
MW331.92 g/mol
LogP5.48
Rot. Bonds7

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

5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 141480179) has the molecular formula C12H14ClN3S3 and a molecular weight of 331.92 g/mol. Its IUPAC name is 5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID141480179
Molecular FormulaC12H14ClN3S3
Molecular Weight331.92 g/mol
Exact Mass331.00
IUPAC Name5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCSSc1nnc(Nc2cccc(Cl)c2)s1
InChIInChI=1S/C12H14ClN3S3/c1-2-3-7-17-19-12-16-15-11(18-12)14-10-6-4-5-9(13)8-10/h4-6,8H,2-3,7H2,1H3,(H,14,15)
InChIKeyORBSTRLCRTZXJC-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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Related Compounds

1-(4-Chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587485
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 839075
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
CID 4881920
N-phenyl-5-(propan-2-ylthio)-1,3,4-thiadiazol-2-amine
CID 2114383
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2488470
N2-(4-chlorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
CID 2725662
N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 2729976
1,2,3,4-Thiatriazol-5-amine, N-(4-chlorophenyl)-
CID 936108
1-(3-Chlorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 648710
5-ethylsulfanyl-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2114156
N-(5-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)propionamide
CID 2197726
Butanethioic acid, S-(5-((((4-chlorophenyl)amino)thioxomethyl)amino)-1,3,4-thiadiazol-2-yl)ester
CID 3033725

Frequently Asked Questions

What is the IUPAC name of 5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine (CID 141480179) is 5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine is CCCCSSc1nnc(Nc2cccc(Cl)c2)s1.
What is the InChIKey of 5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ORBSTRLCRTZXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S3/c1-2-3-7-17-19-12-16-15-11(18-12)14-10-6-4-5-9(13)8-10/h4-6,8H,2-3,7H2,1H3,(H,14,15).
What are the key properties of 5-(butyldisulfanyl)-N-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine?
5-(butyldisulfanyl)-N-(3-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-(3-chlorophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 141480179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).