5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile

C13H19N3S — CID 113250087

IUPAC5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile
SMILESCCN(CCNCc1ccc(C#N)s1)C1CC1
InChIInChI=1S/C13H19N3S/c1-2-16(11-3-4-11)8-7-15-10-13-6-5-12(9-14)17-13/h5-6,11,15H,2-4,7-8,10H2,1H3
InChIKeyMMYBCFPIIHUNNA-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.19
Rot. Bonds7

About 5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile

5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile (PubChem CID 113250087) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile
PubChem CID113250087
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile
SMILESCCN(CCNCc1ccc(C#N)s1)C1CC1
InChIInChI=1S/C13H19N3S/c1-2-16(11-3-4-11)8-7-15-10-13-6-5-12(9-14)17-13/h5-6,11,15H,2-4,7-8,10H2,1H3
InChIKeyMMYBCFPIIHUNNA-UHFFFAOYSA-N
XLogP2.19
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[2-[cyclopropyl(ethyl)amino]ethylamino]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

N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103637840
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
5-[(2-ethoxyethylamino)methyl]thiophene-2-carbonitrile
CID 115675598
5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675311
tert-butyl N-[2-[(5-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103729204
N'-cyclopropyl-N'-ethyl-N-[(5-ethylfuran-2-yl)methyl]ethane-1,2-diamine
CID 113257663
5-[(2-ethylsulfinylethylamino)methyl]thiophene-2-carbonitrile
CID 115675853
N'-cyclopropyl-N'-(2-methylpropyl)-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62555061
5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
CID 115675888
5-[(2,2-dicyclopropylethylamino)methyl]thiophene-2-carbonitrile
CID 115675957
N-[(5-chlorothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62554893
5-[[(1-ethylcyclopropyl)methylamino]methyl]thiophene-2-carbonitrile
CID 103735569

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile (CID 113250087) is 5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile is CCN(CCNCc1ccc(C#N)s1)C1CC1.
What is the InChIKey of 5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is MMYBCFPIIHUNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-2-16(11-3-4-11)8-7-15-10-13-6-5-12(9-14)17-13/h5-6,11,15H,2-4,7-8,10H2,1H3.
What are the key properties of 5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile?
5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 249.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 113250087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).