2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C19H16ClN3OS — CID 18866250

IUPAC2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccccc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-2-12-7-3-6-10-16(12)23-17(13-8-4-5-9-15(13)20)22-18(24)14(11-21)19(23)25/h3-10,17,25H,2H2,1H3,(H,22,24)
InChIKeyVRSPOLGHTAPFHJ-UHFFFAOYSA-N
MW369.88 g/mol
LogP4.20
Rot. Bonds3

About 2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866250) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866250
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccccc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-2-12-7-3-6-10-16(12)23-17(13-8-4-5-9-15(13)20)22-18(24)14(11-21)19(23)25/h3-10,17,25H,2H2,1H3,(H,22,24)
InChIKeyVRSPOLGHTAPFHJ-UHFFFAOYSA-N
XLogP4.20
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.20
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

1-(4-Chlorophenyl)-4-oxo-2-sulfanyl-1,5-diazaspiro[5.5]undec-2-ene-3-carbonitrile
CID 1095920
4-N-[1-(2-chlorophenyl)ethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 16373604
2-Mercapto-4-oxo-1-o-tolyl-1,5-diaza-spiro[5.5]undec-2-ene-3-carbonitrile
CID 829993
1-[1-[(2-Chlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2-ethylphenyl)urea
CID 52948954
1-Benzyl-6-(3-chloro-2-methylanilino)-3-methyl-1,3-diazinane-2,4-dione
CID 155903554
2(1H)-Pyridinone, 1-(4-chlorophenyl)-6-((2-(diethylamino)ethyl)amino)-4-phenyl-
CID 3049068
2-(2-Fluorophenyl)-4-oxo-1-phenyl-6-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 3678079
1-butyl-N-[(2-chloro-4-fluorophenyl)methyl]-3-(3-cyanophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 17966517
N-[2-(2-chlorophenyl)-1-(2-fluorophenyl)-2-pyridinyl]acetamide
CID 173254554
N-[2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-pyridinyl]acetamide
CID 173254584
N-[2-(2-chlorophenyl)-1-(3-fluorophenyl)-2-pyridinyl]acetamide
CID 173254748
2-Amino-4-(4-chlorophenyl)-1-(2-ethylphenyl)-6-oxopyridine-3,5-dicarbonitrile
CID 54613353

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866250) is 2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is VRSPOLGHTAPFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-2-12-7-3-6-10-16(12)23-17(13-8-4-5-9-15(13)20)22-18(24)14(11-21)19(23)25/h3-10,17,25H,2H2,1H3,(H,22,24).
What are the key properties of 2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 369.88 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(2-ethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).