2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile

C12H8Cl2N2S — CID 88751597

IUPAC2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile
SMILESN#CCN(c1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C12H8Cl2N2S/c13-10-4-3-9(8-11(10)14)16(6-5-15)12-2-1-7-17-12/h1-4,7-8H,6H2
InChIKeySBGMBKLAJYEFOA-UHFFFAOYSA-N
MW283.18 g/mol
LogP4.72
Rot. Bonds3

About 2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile

2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile (PubChem CID 88751597) has the molecular formula C12H8Cl2N2S and a molecular weight of 283.18 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile
PubChem CID88751597
Molecular FormulaC12H8Cl2N2S
Molecular Weight283.18 g/mol
Exact Mass281.98
IUPAC Name2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile
SMILESN#CCN(c1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C12H8Cl2N2S/c13-10-4-3-9(8-11(10)14)16(6-5-15)12-2-1-7-17-12/h1-4,7-8H,6H2
InChIKeySBGMBKLAJYEFOA-UHFFFAOYSA-N
XLogP4.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile?
The IUPAC name of 2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile (CID 88751597) is 2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile.
What is the SMILES notation for 2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile?
The canonical SMILES for 2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile is N#CCN(c1ccc(Cl)c(Cl)c1)c1cccs1.
What is the InChIKey of 2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile?
The InChIKey is SBGMBKLAJYEFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2S/c13-10-4-3-9(8-11(10)14)16(6-5-15)12-2-1-7-17-12/h1-4,7-8H,6H2.
What are the key properties of 2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile?
2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile has a molecular weight of 283.18 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-thiophen-2-ylanilino)acetonitrile is sourced from PubChem (CID 88751597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).