4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile

C18H13BrN2S — CID 3021442

IUPAC4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESN#CC1C(=S)NC(c2ccccc2)=CC1c1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2S/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)21-18(22)16(15)11-20/h1-10,15-16H,(H,21,22)
InChIKeyCUGLMAWCQUGFSR-UHFFFAOYSA-N
MW369.29 g/mol
LogP4.64
Rot. Bonds2

About 4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile

4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile (PubChem CID 3021442) has the molecular formula C18H13BrN2S and a molecular weight of 369.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
PubChem CID3021442
Molecular FormulaC18H13BrN2S
Molecular Weight369.29 g/mol
Exact Mass368.00
IUPAC Name4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESN#CC1C(=S)NC(c2ccccc2)=CC1c1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2S/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)21-18(22)16(15)11-20/h1-10,15-16H,(H,21,22)
InChIKeyCUGLMAWCQUGFSR-UHFFFAOYSA-N
XLogP4.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_cyano_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile (CID 3021442) is 4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile is N#CC1C(=S)NC(c2ccccc2)=CC1c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The InChIKey is CUGLMAWCQUGFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2S/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)21-18(22)16(15)11-20/h1-10,15-16H,(H,21,22).
What are the key properties of 4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile has a molecular weight of 369.29 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 3021442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).