3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile

C14H20N2S — CID 113473568

IUPAC3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
SMILESCCSCCCN(CCC#N)c1ccccc1
InChIInChI=1S/C14H20N2S/c1-2-17-13-7-12-16(11-6-10-15)14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,11-13H2,1H3
InChIKeyAYWULUFVBMPDTH-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.55
Rot. Bonds8

About 3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile

3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile (PubChem CID 113473568) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
PubChem CID113473568
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
SMILESCCSCCCN(CCC#N)c1ccccc1
InChIInChI=1S/C14H20N2S/c1-2-17-13-7-12-16(11-6-10-15)14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,11-13H2,1H3
InChIKeyAYWULUFVBMPDTH-UHFFFAOYSA-N
XLogP3.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(3-ethylsulfanylpropyl)anilino]propanoic acid
CID 113473905
N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline
CID 15768982
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
3-(N-hept-6-enylanilino)propanenitrile
CID 107007214
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
4-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[bis(2-cyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-cyanoethyl)anilino]butanenitrile
CID 134558745
3-[N-(3,3-diethoxypropyl)anilino]propanenitrile
CID 63628601
3-[N-(3-oxopropyl)anilino]propanenitrile
CID 63040161
3-[N-[2-(3-methoxypropoxy)ethyl]anilino]propanenitrile
CID 103179680
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978
5-[N-(2-cyanoethyl)anilino]pentanehydrazide
CID 63570456
4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
CID 87481893

Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile?
The IUPAC name of 3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile (CID 113473568) is 3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile.
What is the SMILES notation for 3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile?
The canonical SMILES for 3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile is CCSCCCN(CCC#N)c1ccccc1.
What is the InChIKey of 3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile?
The InChIKey is AYWULUFVBMPDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-2-17-13-7-12-16(11-6-10-15)14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,11-13H2,1H3.
What are the key properties of 3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile?
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile has a molecular weight of 248.39 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile is sourced from PubChem (CID 113473568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).