3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile

C13H12FN3S — CID 103418158

IUPAC3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile
SMILESCN(Cc1ccc(F)cc1)c1cc(N)c(C#N)s1
InChIInChI=1S/C13H12FN3S/c1-17(8-9-2-4-10(14)5-3-9)13-6-11(16)12(7-15)18-13/h2-6H,8,16H2,1H3
InChIKeyHLTWCKSDBRFALB-UHFFFAOYSA-N
MW261.33 g/mol
LogP2.98
Rot. Bonds3

About 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile

3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile (PubChem CID 103418158) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile
PubChem CID103418158
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile
SMILESCN(Cc1ccc(F)cc1)c1cc(N)c(C#N)s1
InChIInChI=1S/C13H12FN3S/c1-17(8-9-2-4-10(14)5-3-9)13-6-11(16)12(7-15)18-13/h2-6H,8,16H2,1H3
InChIKeyHLTWCKSDBRFALB-UHFFFAOYSA-N
XLogP2.98
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Fluoro-6-[(2-thienylmethyl)amino]benzonitrile
CID 566162
2-(3-Thienyl)-3-(4-toluidino)acrylonitrile
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2-(4-Methylanilino)-2-thiophen-3-ylacetonitrile
CID 44450866
3-(4-Methylanilino)-2-(3-thiophenyl)-2-propenenitrile
CID 3618868
3-amino-N,N-dimethyl-5-phenylthiophen-2-thioamide
CID 15269809
4-{[(Thiophen-2-yl)methyl]amino}benzonitrile
CID 23508461
2-[[2-(Dimethylamino)-2-thiophen-2-ylethyl]amino]-6-fluorobenzonitrile
CID 45846121
4-(1-Thiophen-3-ylbut-3-enylamino)benzonitrile
CID 76315358
2-(4-Fluoroanilino)-2-(4-methylthiophen-2-yl)acetonitrile
CID 21862788
2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N-phenylthiophene-2,4-diamine
CID 57234590
2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile
CID 59648800
N-[(4-fluorophenyl)methyl]thiophen-3-amine
CID 66350598

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile (CID 103418158) is 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile is CN(Cc1ccc(F)cc1)c1cc(N)c(C#N)s1.
What is the InChIKey of 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile?
The InChIKey is HLTWCKSDBRFALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-17(8-9-2-4-10(14)5-3-9)13-6-11(16)12(7-15)18-13/h2-6H,8,16H2,1H3.
What are the key properties of 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile?
3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile has a molecular weight of 261.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carbonitrile is sourced from PubChem (CID 103418158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).