1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile

C13H13N5S — CID 112594889

IUPAC1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile
SMILESCc1ccsc1C(C(C)N)n1cnc(C#N)c1C#N
InChIInChI=1S/C13H13N5S/c1-8-3-4-19-13(8)12(9(2)16)18-7-17-10(5-14)11(18)6-15/h3-4,7,9,12H,16H2,1-2H3
InChIKeyLBSDEXUMMNZAAT-UHFFFAOYSA-N
MW271.35 g/mol
LogP1.93
Rot. Bonds3

About 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile

1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile (PubChem CID 112594889) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile
PubChem CID112594889
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile
SMILESCc1ccsc1C(C(C)N)n1cnc(C#N)c1C#N
InChIInChI=1S/C13H13N5S/c1-8-3-4-19-13(8)12(9(2)16)18-7-17-10(5-14)11(18)6-15/h3-4,7,9,12H,16H2,1-2H3
InChIKeyLBSDEXUMMNZAAT-UHFFFAOYSA-N
XLogP1.93
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-amino-1-(4-chlorophenyl)propyl]imidazole-4,5-dicarbonitrile
CID 115944623
1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile
CID 62949361
1-[2-amino-1-(5-chlorothiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile
CID 112594940
1-(3-oxobutan-2-yl)imidazole-4,5-dicarbonitrile
CID 112595248
(2R)-2-(4,5-dicyanoimidazol-1-yl)propanoic acid
CID 107427784
1-pentan-2-ylimidazole-4,5-dicarbonitrile
CID 107887293
2-(3-methylthiophen-2-yl)propanenitrile
CID 63992078
1-(2-aminopropyl)imidazole-4,5-dicarbonitrile
CID 102689223
1-[1-(3,4-dichlorophenyl)ethyl]imidazole-4,5-dicarbonitrile
CID 12947421
1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile
CID 113355659
4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-2,6-dione
CID 66085243
1-(3-methylthiophen-2-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-2-amine
CID 103505344

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile (CID 112594889) is 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile is Cc1ccsc1C(C(C)N)n1cnc(C#N)c1C#N.
What is the InChIKey of 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile?
The InChIKey is LBSDEXUMMNZAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-8-3-4-19-13(8)12(9(2)16)18-7-17-10(5-14)11(18)6-15/h3-4,7,9,12H,16H2,1-2H3.
What are the key properties of 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile?
1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile has a molecular weight of 271.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112594889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).