2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C15H11N3O2S — CID 3157044

IUPAC2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccco2)NC1=O
InChIInChI=1S/C15H11N3O2S/c16-9-11-14(19)17-13(12-7-4-8-20-12)18(15(11)21)10-5-2-1-3-6-10/h1-8,13,21H,(H,17,19)
InChIKeyLGQVQRZPJCQBQV-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.58
Rot. Bonds2

About 2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 3157044) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID3157044
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccco2)NC1=O
InChIInChI=1S/C15H11N3O2S/c16-9-11-14(19)17-13(12-7-4-8-20-12)18(15(11)21)10-5-2-1-3-6-10/h1-8,13,21H,(H,17,19)
InChIKeyLGQVQRZPJCQBQV-UHFFFAOYSA-N
XLogP2.58
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Furfuryl-3-phenyl-2-thiourea
CID 689750
1-(Furan-2-ylmethyl)-3-[4-(sulfamoylamino)phenyl]urea
CID 71273628
5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
N-(2-furylmethyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]thiourea
CID 970217
2-N-(furan-2-ylmethyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 3219765
2-(2-Furanyl)-4-mercapto-3-(4-methylphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile
CID 4648501
1-(Furan-2-ylmethyl)-3-(2-methoxyphenyl)urea
CID 239709
1-(Furan-2-ylmethyl)-3-(o-tolyl)urea
CID 2787280
N-(2-cyanoethyl)-N-phenylfuran-2-carboxamide
CID 660925
(E)-2-cyano-2-(5-ethyl-3-(4-fluorophenyl)-4-oxothiazolidin-2-ylidene)-N-(furan-2-ylmethyl)acetamide
CID 665722
4-amino-3-(4-ethoxyphenyl)-N-(2-furylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 1301315
methyl (2E)-2-[(2E)-2-[1-cyano-2-(furan-2-ylmethylamino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 1855169

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 3157044) is 2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2ccccc2)C(c2ccco2)NC1=O.
What is the InChIKey of 2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is LGQVQRZPJCQBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c16-9-11-14(19)17-13(12-7-4-8-20-12)18(15(11)21)10-5-2-1-3-6-10/h1-8,13,21H,(H,17,19).
What are the key properties of 2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 3157044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).