(2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C17H12FN3OS — CID 713174

IUPAC(2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)[C@@H](c2ccc(F)cc2)NC1=O
InChIInChI=1S/C17H12FN3OS/c18-12-8-6-11(7-9-12)15-20-16(22)14(10-19)17(23)21(15)13-4-2-1-3-5-13/h1-9,15,23H,(H,20,22)/t15-/m0/s1
InChIKeyMTIXDDWAAOIRJP-HNNXBMFYSA-N
MW325.37 g/mol
LogP3.13
Rot. Bonds2

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

(2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 713174) has the molecular formula C17H12FN3OS and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID713174
Molecular FormulaC17H12FN3OS
Molecular Weight325.37 g/mol
Exact Mass325.07
IUPAC Name(2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)[C@@H](c2ccc(F)cc2)NC1=O
InChIInChI=1S/C17H12FN3OS/c18-12-8-6-11(7-9-12)15-20-16(22)14(10-19)17(23)21(15)13-4-2-1-3-5-13/h1-9,15,23H,(H,20,22)/t15-/m0/s1
InChIKeyMTIXDDWAAOIRJP-HNNXBMFYSA-N
XLogP3.13
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 943702
(2S)-2-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1090770
(2R)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264377
2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3931065
2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866116
3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866223
(2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095907
(2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264372
(2R)-2-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095901
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095886
2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3889599
2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of (2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 713174) is (2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2ccccc2)[C@@H](c2ccc(F)cc2)NC1=O.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is MTIXDDWAAOIRJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H12FN3OS/c18-12-8-6-11(7-9-12)15-20-16(22)14(10-19)17(23)21(15)13-4-2-1-3-5-13/h1-9,15,23H,(H,20,22)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
(2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 713174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).