3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile

C14H14N2S — CID 10538135

IUPAC3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile
SMILESCNc1cc(-c2ccccc2)sc1CCC#N
InChIInChI=1S/C14H14N2S/c1-16-12-10-14(11-6-3-2-4-7-11)17-13(12)8-5-9-15/h2-4,6-7,10,16H,5,8H2,1H3
InChIKeyNCBJQCBKTNPNFQ-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.91
Rot. Bonds4

About 3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile

3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile (PubChem CID 10538135) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile
PubChem CID10538135
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile
SMILESCNc1cc(-c2ccccc2)sc1CCC#N
InChIInChI=1S/C14H14N2S/c1-16-12-10-14(11-6-3-2-4-7-11)17-13(12)8-5-9-15/h2-4,6-7,10,16H,5,8H2,1H3
InChIKeyNCBJQCBKTNPNFQ-UHFFFAOYSA-N
XLogP3.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile?
The IUPAC name of 3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile (CID 10538135) is 3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile.
What is the SMILES notation for 3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile?
The canonical SMILES for 3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile is CNc1cc(-c2ccccc2)sc1CCC#N.
What is the InChIKey of 3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile?
The InChIKey is NCBJQCBKTNPNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-16-12-10-14(11-6-3-2-4-7-11)17-13(12)8-5-9-15/h2-4,6-7,10,16H,5,8H2,1H3.
What are the key properties of 3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile?
3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile has a molecular weight of 242.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile is sourced from PubChem (CID 10538135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).