3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile

C15H16N2S — CID 82120575

IUPAC3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile
SMILESCc1sc(C#N)c(N)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C15H16N2S/c1-9(2)11-4-6-12(7-5-11)14-10(3)18-13(8-16)15(14)17/h4-7,9H,17H2,1-3H3
InChIKeyWBBAWBGSNIICJM-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.30
Rot. Bonds2

About 3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile

3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile (PubChem CID 82120575) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile
PubChem CID82120575
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile
SMILESCc1sc(C#N)c(N)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C15H16N2S/c1-9(2)11-4-6-12(7-5-11)14-10(3)18-13(8-16)15(14)17/h4-7,9H,17H2,1-3H3
InChIKeyWBBAWBGSNIICJM-UHFFFAOYSA-N
XLogP4.30
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile (CID 82120575) is 3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile is Cc1sc(C#N)c(N)c1-c1ccc(C(C)C)cc1.
What is the InChIKey of 3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile?
The InChIKey is WBBAWBGSNIICJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-9(2)11-4-6-12(7-5-11)14-10(3)18-13(8-16)15(14)17/h4-7,9H,17H2,1-3H3.
What are the key properties of 3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile?
3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 82120575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).