2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile

C12H11N3S — CID 70988037

IUPAC2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile
SMILESCc1ccc(-c2c(N)sc(N)c2C#N)cc1
InChIInChI=1S/C12H11N3S/c1-7-2-4-8(5-3-7)10-9(6-13)11(14)16-12(10)15/h2-5H,14-15H2,1H3
InChIKeyRFNUOOVPNVGTQI-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.76
Rot. Bonds1

About 2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile

2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile (PubChem CID 70988037) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile
PubChem CID70988037
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile
SMILESCc1ccc(-c2c(N)sc(N)c2C#N)cc1
InChIInChI=1S/C12H11N3S/c1-7-2-4-8(5-3-7)10-9(6-13)11(14)16-12(10)15/h2-5H,14-15H2,1H3
InChIKeyRFNUOOVPNVGTQI-UHFFFAOYSA-N
XLogP2.76
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile?
The IUPAC name of 2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile (CID 70988037) is 2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile?
The canonical SMILES for 2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile is Cc1ccc(-c2c(N)sc(N)c2C#N)cc1.
What is the InChIKey of 2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile?
The InChIKey is RFNUOOVPNVGTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-7-2-4-8(5-3-7)10-9(6-13)11(14)16-12(10)15/h2-5H,14-15H2,1H3.
What are the key properties of 2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile?
2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 70988037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).