5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

C13H14F3N3S3 — CID 164576229

IUPAC5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCSSc1nnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C13H14F3N3S3/c1-2-3-8-20-22-12-19-18-11(21-12)17-10-6-4-9(5-7-10)13(14,15)16/h4-7H,2-3,8H2,1H3,(H,17,18)
InChIKeyZJJVLWVBKVPUJJ-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.84
Rot. Bonds7

About 5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 164576229) has the molecular formula C13H14F3N3S3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID164576229
Molecular FormulaC13H14F3N3S3
Molecular Weight365.47 g/mol
Exact Mass365.03
IUPAC Name5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCSSc1nnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C13H14F3N3S3/c1-2-3-8-20-22-12-19-18-11(21-12)17-10-6-4-9(5-7-10)13(14,15)16/h4-7H,2-3,8H2,1H3,(H,17,18)
InChIKeyZJJVLWVBKVPUJJ-UHFFFAOYSA-N
XLogP5.84
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.84
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-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
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
5-ethylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2468617
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2488470
1-(5-Propylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-p-tolyl-urea
CID 1907238
N5-(4-isopropylphenyl)-1,2,3,4-thiatriazol-5-amine
CID 2826651
N-(4-methylphenyl)-1,2,3,4-thiatriazol-5-amine
CID 738490
5-(benzylsulfanyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 1238844
5-[(4-methylbenzyl)thio]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 1301810
5-ethylsulfanyl-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2114156
N-(2-methylphenyl)-5-propylsulfanyl-1,3,4-thiadiazol-2-amine
CID 2114326

Frequently Asked Questions

What is the IUPAC name of 5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (CID 164576229) is 5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is CCCCSSc1nnc(Nc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ZJJVLWVBKVPUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S3/c1-2-3-8-20-22-12-19-18-11(21-12)17-10-6-4-9(5-7-10)13(14,15)16/h4-7H,2-3,8H2,1H3,(H,17,18).
What are the key properties of 5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
5-(butyldisulfanyl)-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 365.47 g/mol, XLogP of 5.84, 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-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 164576229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).