5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile

C11H14N2S — CID 115675888

IUPAC5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
SMILESC/C=C/CCNCc1ccc(C#N)s1
InChIInChI=1S/C11H14N2S/c1-2-3-4-7-13-9-11-6-5-10(8-12)14-11/h2-3,5-6,13H,4,7,9H2,1H3/b3-2+
InChIKeyBEOUCWOCHWFZDA-NSCUHMNNSA-N
MW206.31 g/mol
LogP2.68
Rot. Bonds5

About 5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile

5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile (PubChem CID 115675888) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
PubChem CID115675888
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
SMILESC/C=C/CCNCc1ccc(C#N)s1
InChIInChI=1S/C11H14N2S/c1-2-3-4-7-13-9-11-6-5-10(8-12)14-11/h2-3,5-6,13H,4,7,9H2,1H3/b3-2+
InChIKeyBEOUCWOCHWFZDA-NSCUHMNNSA-N
XLogP2.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile 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-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
3-[(5-cyanothiophen-2-yl)methylamino]propanamide
CID 115919596
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 103729197
5-[(2-ethoxyethylamino)methyl]thiophene-2-carbonitrile
CID 115675598
5-[(2-ethylsulfinylethylamino)methyl]thiophene-2-carbonitrile
CID 115675853
3-[(5-cyanothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 115675546
5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675311
5-[(2-hydroxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675303
5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675383
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile
CID 115675333
3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115675704
5-[(3-morpholin-4-ylpropylamino)methyl]thiophene-2-carbonitrile
CID 115675326

Frequently Asked Questions

What is the IUPAC name of 5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile (CID 115675888) is 5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile is C/C=C/CCNCc1ccc(C#N)s1.
What is the InChIKey of 5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile?
The InChIKey is BEOUCWOCHWFZDA-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14N2S/c1-2-3-4-7-13-9-11-6-5-10(8-12)14-11/h2-3,5-6,13H,4,7,9H2,1H3/b3-2+.
What are the key properties of 5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile?
5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile has a molecular weight of 206.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).