3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile

C15H10FN3OS2 — CID 5156871

IUPAC3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccc(F)cc2)C(c2cccs2)NC1=O
InChIInChI=1S/C15H10FN3OS2/c16-9-3-5-10(6-4-9)19-13(12-2-1-7-22-12)18-14(20)11(8-17)15(19)21/h1-7,13,21H,(H,18,20)
InChIKeyUFUGIGWDNIDTBB-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.19
Rot. Bonds2

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

3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 5156871) has the molecular formula C15H10FN3OS2 and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID5156871
Molecular FormulaC15H10FN3OS2
Molecular Weight331.40 g/mol
Exact Mass331.02
IUPAC Name3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccc(F)cc2)C(c2cccs2)NC1=O
InChIInChI=1S/C15H10FN3OS2/c16-9-3-5-10(6-4-9)19-13(12-2-1-7-22-12)18-14(20)11(8-17)15(19)21/h1-7,13,21H,(H,18,20)
InChIKeyUFUGIGWDNIDTBB-UHFFFAOYSA-N
XLogP3.19
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile (CID 5156871) is 3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2ccc(F)cc2)C(c2cccs2)NC1=O.
What is the InChIKey of 3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is UFUGIGWDNIDTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3OS2/c16-9-3-5-10(6-4-9)19-13(12-2-1-7-22-12)18-14(20)11(8-17)15(19)21/h1-7,13,21H,(H,18,20).
What are the key properties of 3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile?
3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 331.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 5156871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).