(E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile

C16H16N4OS — CID 16617173

IUPAC(E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nccn1Cc1ccccc1
InChIInChI=1S/C16H16N4OS/c1-12(18)14(9-17)15(21)11-22-16-19-7-8-20(16)10-13-5-3-2-4-6-13/h2-8H,10-11,18H2,1H3/b14-12+
InChIKeyPMAWXFFFVZDLIL-WYMLVPIESA-N
MW312.40 g/mol
LogP2.35
Rot. Bonds6

About (E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile

(E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile (PubChem CID 16617173) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is (E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile
PubChem CID16617173
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name(E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nccn1Cc1ccccc1
InChIInChI=1S/C16H16N4OS/c1-12(18)14(9-17)15(21)11-22-16-19-7-8-20(16)10-13-5-3-2-4-6-13/h2-8H,10-11,18H2,1H3/b14-12+
InChIKeyPMAWXFFFVZDLIL-WYMLVPIESA-N
XLogP2.35
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile (CID 16617173) is (E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1nccn1Cc1ccccc1.
What is the InChIKey of (E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile?
The InChIKey is PMAWXFFFVZDLIL-WYMLVPIESA-N. The full InChI is InChI=1S/C16H16N4OS/c1-12(18)14(9-17)15(21)11-22-16-19-7-8-20(16)10-13-5-3-2-4-6-13/h2-8H,10-11,18H2,1H3/b14-12+.
What are the key properties of (E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile?
(E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile has a molecular weight of 312.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile is sourced from PubChem (CID 16617173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).