5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile

C12H16FN3S — CID 169245496

IUPAC5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile
SMILESCC(c1scc(C#N)c1F)N(CCN)C1CC1
InChIInChI=1S/C12H16FN3S/c1-8(16(5-4-14)10-2-3-10)12-11(13)9(6-15)7-17-12/h7-8,10H,2-5,14H2,1H3
InChIKeyDSUKWFNFWKRBSO-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.24
Rot. Bonds5

About 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile

5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile (PubChem CID 169245496) has the molecular formula C12H16FN3S and a molecular weight of 253.35 g/mol. Its IUPAC name is 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile
PubChem CID169245496
Molecular FormulaC12H16FN3S
Molecular Weight253.35 g/mol
Exact Mass253.10
IUPAC Name5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile
SMILESCC(c1scc(C#N)c1F)N(CCN)C1CC1
InChIInChI=1S/C12H16FN3S/c1-8(16(5-4-14)10-2-3-10)12-11(13)9(6-15)7-17-12/h7-8,10H,2-5,14H2,1H3
InChIKeyDSUKWFNFWKRBSO-UHFFFAOYSA-N
XLogP2.24
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile?
The IUPAC name of 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile (CID 169245496) is 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile.
What is the SMILES notation for 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile?
The canonical SMILES for 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile is CC(c1scc(C#N)c1F)N(CCN)C1CC1.
What is the InChIKey of 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile?
The InChIKey is DSUKWFNFWKRBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3S/c1-8(16(5-4-14)10-2-3-10)12-11(13)9(6-15)7-17-12/h7-8,10H,2-5,14H2,1H3.
What are the key properties of 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile?
5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile has a molecular weight of 253.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile is sourced from PubChem (CID 169245496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).