4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile

C13H14N4OS2 — CID 7863581

IUPAC4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
SMILESCOc1ccc(Nc2nnc(SCCCC#N)s2)cc1
InChIInChI=1S/C13H14N4OS2/c1-18-11-6-4-10(5-7-11)15-12-16-17-13(20-12)19-9-3-2-8-14/h4-7H,2-3,9H2,1H3,(H,15,16)
InChIKeyAXLSFGQOOAGMCI-UHFFFAOYSA-N
MW306.42 g/mol
LogP3.69
Rot. Bonds7

About 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile

4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile (PubChem CID 7863581) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
PubChem CID7863581
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
SMILESCOc1ccc(Nc2nnc(SCCCC#N)s2)cc1
InChIInChI=1S/C13H14N4OS2/c1-18-11-6-4-10(5-7-11)15-12-16-17-13(20-12)19-9-3-2-8-14/h4-7H,2-3,9H2,1H3,(H,15,16)
InChIKeyAXLSFGQOOAGMCI-UHFFFAOYSA-N
XLogP3.69
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7863691
4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 30932144
5-[(4-fluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4809692
5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile
CID 112779434
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 7587123
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7449027
5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 27919031
N-cyclohexyl-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51303451
N-(4-methoxyphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7778756
N-butyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2617357
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2659146

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile (CID 7863581) is 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile is COc1ccc(Nc2nnc(SCCCC#N)s2)cc1.
What is the InChIKey of 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The InChIKey is AXLSFGQOOAGMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-18-11-6-4-10(5-7-11)15-12-16-17-13(20-12)19-9-3-2-8-14/h4-7H,2-3,9H2,1H3,(H,15,16).
What are the key properties of 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile has a molecular weight of 306.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 7863581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).