3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile

C13H14N4OS2 — CID 47288425

IUPAC3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
SMILESCCNc1nnc(SCCOc2cccc(C#N)c2)s1
InChIInChI=1S/C13H14N4OS2/c1-2-15-12-16-17-13(20-12)19-7-6-18-11-5-3-4-10(8-11)9-14/h3-5,8H,2,6-7H2,1H3,(H,15,16)
InChIKeyUKHNHUCQPWWZMV-UHFFFAOYSA-N
MW306.42 g/mol
LogP3.01
Rot. Bonds7

About 3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile

3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 47288425) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID47288425
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
SMILESCCNc1nnc(SCCOc2cccc(C#N)c2)s1
InChIInChI=1S/C13H14N4OS2/c1-2-15-12-16-17-13(20-12)19-7-6-18-11-5-3-4-10(8-11)9-14/h3-5,8H,2,6-7H2,1H3,(H,15,16)
InChIKeyUKHNHUCQPWWZMV-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 24501218
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797206
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 9379522
5-(2-phenoxyethylsulfanyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797226
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 42976270
4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile
CID 110885224
3-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2635787
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7753952

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile (CID 47288425) is 3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile is CCNc1nnc(SCCOc2cccc(C#N)c2)s1.
What is the InChIKey of 3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is UKHNHUCQPWWZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-2-15-12-16-17-13(20-12)19-7-6-18-11-5-3-4-10(8-11)9-14/h3-5,8H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 306.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 47288425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).