2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile

C23H24N4S — CID 88895490

IUPAC2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile
SMILESCCCCN(CCCC)c1sc(C=C(C#N)C#N)c(-c2ccccc2)c1C#N
InChIInChI=1S/C23H24N4S/c1-3-5-12-27(13-6-4-2)23-20(17-26)22(19-10-8-7-9-11-19)21(28-23)14-18(15-24)16-25/h7-11,14H,3-6,12-13H2,1-2H3
InChIKeyRRTQMFATOHHCFH-UHFFFAOYSA-N
MW388.54 g/mol
LogP6.12
Rot. Bonds9

About 2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile

2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile (PubChem CID 88895490) has the molecular formula C23H24N4S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile
PubChem CID88895490
Molecular FormulaC23H24N4S
Molecular Weight388.54 g/mol
Exact Mass388.17
IUPAC Name2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile
SMILESCCCCN(CCCC)c1sc(C=C(C#N)C#N)c(-c2ccccc2)c1C#N
InChIInChI=1S/C23H24N4S/c1-3-5-12-27(13-6-4-2)23-20(17-26)22(19-10-8-7-9-11-19)21(28-23)14-18(15-24)16-25/h7-11,14H,3-6,12-13H2,1-2H3
InChIKeyRRTQMFATOHHCFH-UHFFFAOYSA-N
XLogP6.12
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile (CID 88895490) is 2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile is CCCCN(CCCC)c1sc(C=C(C#N)C#N)c(-c2ccccc2)c1C#N.
What is the InChIKey of 2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is RRTQMFATOHHCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4S/c1-3-5-12-27(13-6-4-2)23-20(17-26)22(19-10-8-7-9-11-19)21(28-23)14-18(15-24)16-25/h7-11,14H,3-6,12-13H2,1-2H3.
What are the key properties of 2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile?
2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 388.54 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 88895490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).