3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile

C9H16N2S — CID 103073412

IUPAC3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile
SMILESC=C(CS)CN(CC)CCC#N
InChIInChI=1S/C9H16N2S/c1-3-11(6-4-5-10)7-9(2)8-12/h12H,2-4,6-8H2,1H3
InChIKeyIFWWYWIILWROPQ-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.71
Rot. Bonds6

About 3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile

3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile (PubChem CID 103073412) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile
PubChem CID103073412
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile
SMILESC=C(CS)CN(CC)CCC#N
InChIInChI=1S/C9H16N2S/c1-3-11(6-4-5-10)7-9(2)8-12/h12H,2-4,6-8H2,1H3
InChIKeyIFWWYWIILWROPQ-UHFFFAOYSA-N
XLogP1.71
TPSA27.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(diethylaminomethyl)prop-2-ene-1-thiol
CID 103073208
3-[ethyl(3-methylbut-3-enyl)amino]propanenitrile
CID 114449033
2-[[ethyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073267
3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900827
3-[ethyl(2-methoxyethyl)amino]propanenitrile
CID 61448271
2-[2-cyanoethyl(propyl)amino]acetic acid
CID 62962287
2-[2-cyanoethyl(ethyl)amino]-N-cyclohexylacetamide
CID 54992919
3-[2-methoxyethyl(2-methylprop-2-enyl)amino]propanenitrile
CID 63286745
3-[ethyl-[2-(2-fluorophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035714
3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile
CID 111634222
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
3-[2-[(cyclopropylamino)methyl]prop-2-enyl-(2-methylpropyl)amino]propanenitrile
CID 103070162

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile (CID 103073412) is 3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile is C=C(CS)CN(CC)CCC#N.
What is the InChIKey of 3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile?
The InChIKey is IFWWYWIILWROPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-3-11(6-4-5-10)7-9(2)8-12/h12H,2-4,6-8H2,1H3.
What are the key properties of 3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile?
3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile is sourced from PubChem (CID 103073412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).