5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile

C14H20FN3S — CID 169245504

IUPAC5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile
SMILESC=CCC(c1scc(C#N)c1F)N(CCC)CCN
InChIInChI=1S/C14H20FN3S/c1-3-5-12(18(7-4-2)8-6-16)14-13(15)11(9-17)10-19-14/h3,10,12H,1,4-8,16H2,2H3
InChIKeyJTXVVRHMLXMCJD-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.05
Rot. Bonds8

About 5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile

5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile (PubChem CID 169245504) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile
PubChem CID169245504
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile
SMILESC=CCC(c1scc(C#N)c1F)N(CCC)CCN
InChIInChI=1S/C14H20FN3S/c1-3-5-12(18(7-4-2)8-6-16)14-13(15)11(9-17)10-19-14/h3,10,12H,1,4-8,16H2,2H3
InChIKeyJTXVVRHMLXMCJD-UHFFFAOYSA-N
XLogP3.05
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-fluoro-4-methylthiophen-2-yl)methyl]-N-methylethane-1,2-diamine
CID 134343320
5-[1-[2-Aminoethyl(cyclopropyl)amino]-3,3,3-trifluoropropyl]-4-fluorothiophene-3-carbonitrile
CID 169245489
5-[1-[2-Aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile
CID 169245496
N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine
CID 169245502
5-[1-[2-Aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile
CID 169245604
N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)-2,2-difluoropropyl]ethane-1,2-diamine
CID 169245605
N'-cyclopropyl-N'-[3,3,3-trifluoro-1-(3-fluoro-4-methylthiophen-2-yl)propyl]ethane-1,2-diamine
CID 172563127
tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
CID 172563140
5-[1-[2-Aminoethyl(propyl)amino]cyclobutyl]-4-fluorothiophene-3-carbonitrile
CID 179064283
5-[1-[2-Aminoethyl(cyclopropyl)amino]cyclobutyl]-4-fluorothiophene-3-carbonitrile
CID 179064374
5-[1-[Cyclopropyl(propyl)amino]cyclobutyl]-4-fluorothiophene-3-carbonitrile
CID 179066441
N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 43182592

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile?
The IUPAC name of 5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile (CID 169245504) is 5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile.
What is the SMILES notation for 5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile?
The canonical SMILES for 5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile is C=CCC(c1scc(C#N)c1F)N(CCC)CCN.
What is the InChIKey of 5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile?
The InChIKey is JTXVVRHMLXMCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-3-5-12(18(7-4-2)8-6-16)14-13(15)11(9-17)10-19-14/h3,10,12H,1,4-8,16H2,2H3.
What are the key properties of 5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile?
5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile has a molecular weight of 281.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-aminoethyl(propyl)amino]but-3-enyl]-4-fluorothiophene-3-carbonitrile is sourced from PubChem (CID 169245504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).