3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile

C15H16FN3OS — CID 103425991

IUPAC3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
SMILESCC(C)Oc1c(NCc2ccc(F)cc2)sc(C#N)c1N
InChIInChI=1S/C15H16FN3OS/c1-9(2)20-14-13(18)12(7-17)21-15(14)19-8-10-3-5-11(16)6-4-10/h3-6,9,19H,8,18H2,1-2H3
InChIKeyUUMXRDTUDROPDH-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.74
Rot. Bonds5

About 3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile

3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile (PubChem CID 103425991) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
PubChem CID103425991
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
SMILESCC(C)Oc1c(NCc2ccc(F)cc2)sc(C#N)c1N
InChIInChI=1S/C15H16FN3OS/c1-9(2)20-14-13(18)12(7-17)21-15(14)19-8-10-3-5-11(16)6-4-10/h3-6,9,19H,8,18H2,1-2H3
InChIKeyUUMXRDTUDROPDH-UHFFFAOYSA-N
XLogP3.74
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-[(4-fluorophenyl)methylamino]thiophene-2,4-dicarbonitrile
CID 103425980
3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103508793
3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile
CID 103432129
3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile
CID 103508232
1-[3-amino-4-propan-2-yloxy-5-(pyridin-4-ylmethylamino)thiophen-2-yl]ethanone
CID 103426694
4-fluoro-1-N-[(4-fluorophenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63594336
3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103509190
5-N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxy-1,2-thiazole-3,5-diamine
CID 103361012
5-N-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
CID 66019338
3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carbonitrile
CID 114185637
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
3-amino-4-[(4-fluorophenyl)methylamino]benzonitrile
CID 43518027

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile (CID 103425991) is 3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile is CC(C)Oc1c(NCc2ccc(F)cc2)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile?
The InChIKey is UUMXRDTUDROPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-9(2)20-14-13(18)12(7-17)21-15(14)19-8-10-3-5-11(16)6-4-10/h3-6,9,19H,8,18H2,1-2H3.
What are the key properties of 3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile?
3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile has a molecular weight of 305.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile is sourced from PubChem (CID 103425991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).