3-amino-4-(5-methylthiophen-2-yl)benzonitrile

C12H10N2S — CID 78965507

IUPAC3-amino-4-(5-methylthiophen-2-yl)benzonitrile
SMILESCc1ccc(-c2ccc(C#N)cc2N)s1
InChIInChI=1S/C12H10N2S/c1-8-2-5-12(15-8)10-4-3-9(7-13)6-11(10)14/h2-6H,14H2,1H3
InChIKeyLGNPHKRNRUQQPS-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.18
Rot. Bonds1

About 3-amino-4-(5-methylthiophen-2-yl)benzonitrile

3-amino-4-(5-methylthiophen-2-yl)benzonitrile (PubChem CID 78965507) has the molecular formula C12H10N2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-amino-4-(5-methylthiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(5-methylthiophen-2-yl)benzonitrile
PubChem CID78965507
Molecular FormulaC12H10N2S
Molecular Weight214.29 g/mol
Exact Mass214.06
IUPAC Name3-amino-4-(5-methylthiophen-2-yl)benzonitrile
SMILESCc1ccc(-c2ccc(C#N)cc2N)s1
InChIInChI=1S/C12H10N2S/c1-8-2-5-12(15-8)10-4-3-9(7-13)6-11(10)14/h2-6H,14H2,1H3
InChIKeyLGNPHKRNRUQQPS-UHFFFAOYSA-N
XLogP3.18
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-methylthiophen-2-yl)benzonitrile?
The IUPAC name of 3-amino-4-(5-methylthiophen-2-yl)benzonitrile (CID 78965507) is 3-amino-4-(5-methylthiophen-2-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(5-methylthiophen-2-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(5-methylthiophen-2-yl)benzonitrile is Cc1ccc(-c2ccc(C#N)cc2N)s1.
What is the InChIKey of 3-amino-4-(5-methylthiophen-2-yl)benzonitrile?
The InChIKey is LGNPHKRNRUQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S/c1-8-2-5-12(15-8)10-4-3-9(7-13)6-11(10)14/h2-6H,14H2,1H3.
What are the key properties of 3-amino-4-(5-methylthiophen-2-yl)benzonitrile?
3-amino-4-(5-methylthiophen-2-yl)benzonitrile has a molecular weight of 214.29 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-methylthiophen-2-yl)benzonitrile is sourced from PubChem (CID 78965507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).