3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide

C18H12N4O2S — CID 176980326

IUPAC3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide
SMILESN#Cc1c(-c2cccc(C(=O)Nc3ccccc3)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C18H12N4O2S/c19-10-14-15(21-18(25)22-17(14)24)11-5-4-6-12(9-11)16(23)20-13-7-2-1-3-8-13/h1-9H,(H,20,23)(H2,21,22,24,25)
InChIKeyBXAJZHKVIXWIJN-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.22
Rot. Bonds3

About 3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide

3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide (PubChem CID 176980326) has the molecular formula C18H12N4O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide.

Molecular Properties

Compound Name3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide
PubChem CID176980326
Molecular FormulaC18H12N4O2S
Molecular Weight348.39 g/mol
Exact Mass348.07
IUPAC Name3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide
SMILESN#Cc1c(-c2cccc(C(=O)Nc3ccccc3)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C18H12N4O2S/c19-10-14-15(21-18(25)22-17(14)24)11-5-4-6-12(9-11)16(23)20-13-7-2-1-3-8-13/h1-9H,(H,20,23)(H2,21,22,24,25)
InChIKeyBXAJZHKVIXWIJN-UHFFFAOYSA-N
XLogP3.22
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid
CID 134433718
6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 21231577
3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid
CID 134497319
3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide
CID 176980247
4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
CID 87914927
N-(4-acetamidophenyl)-3-phenylbenzamide
CID 117092873
3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoic acid
CID 168585684
3-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057551
N-(4-chlorophenyl)-3-cyanobenzamide
CID 1475891
N-(4-phenoxyphenyl)-3-phenylbenzamide
CID 117089120
3-cyano-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 122286155
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide?
The IUPAC name of 3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide (CID 176980326) is 3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide.
What is the SMILES notation for 3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide?
The canonical SMILES for 3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide is N#Cc1c(-c2cccc(C(=O)Nc3ccccc3)c2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide?
The InChIKey is BXAJZHKVIXWIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S/c19-10-14-15(21-18(25)22-17(14)24)11-5-4-6-12(9-11)16(23)20-13-7-2-1-3-8-13/h1-9H,(H,20,23)(H2,21,22,24,25).
What are the key properties of 3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide?
3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide has a molecular weight of 348.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide is sourced from PubChem (CID 176980326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).