2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C17H11N3S — CID 12782479

IUPAC2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C17H11N3S/c18-11-14-15(12-7-3-1-4-8-12)19-16(20-17(14)21)13-9-5-2-6-10-13/h1-10H,(H,19,20,21)
InChIKeyPBYVYBRYTHLJAK-UHFFFAOYSA-N
MW289.36 g/mol
LogP4.34
Rot. Bonds2

About 2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 12782479) has the molecular formula C17H11N3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID12782479
Molecular FormulaC17H11N3S
Molecular Weight289.36 g/mol
Exact Mass289.07
IUPAC Name2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C17H11N3S/c18-11-14-15(12-7-3-1-4-8-12)19-16(20-17(14)21)13-9-5-2-6-10-13/h1-10H,(H,19,20,21)
InChIKeyPBYVYBRYTHLJAK-UHFFFAOYSA-N
XLogP4.34
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 12782479) is 2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of 2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is PBYVYBRYTHLJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3S/c18-11-14-15(12-7-3-1-4-8-12)19-16(20-17(14)21)13-9-5-2-6-10-13/h1-10H,(H,19,20,21).
What are the key properties of 2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 289.36 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 12782479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).