4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile

C14H9Cl2N3OS — CID 136863118

IUPAC4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
SMILESC=CCSc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H9Cl2N3OS/c1-2-5-21-14-18-12(9(7-17)13(20)19-14)8-3-4-10(15)11(16)6-8/h2-4,6H,1,5H2,(H,18,19,20)
InChIKeyNDCLADQNNJGEBS-UHFFFAOYSA-N
MW338.22 g/mol
LogP3.89
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile

4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile (PubChem CID 136863118) has the molecular formula C14H9Cl2N3OS and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
PubChem CID136863118
Molecular FormulaC14H9Cl2N3OS
Molecular Weight338.22 g/mol
Exact Mass336.98
IUPAC Name4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
SMILESC=CCSc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H9Cl2N3OS/c1-2-5-21-14-18-12(9(7-17)13(20)19-14)8-3-4-10(15)11(16)6-8/h2-4,6H,1,5H2,(H,18,19,20)
InChIKeyNDCLADQNNJGEBS-UHFFFAOYSA-N
XLogP3.89
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136863117
4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667133
4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162652094
4-(4-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667136
4-(3,4-dichlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162677089
4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667194
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588074
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587988
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
2-amino-4-[4-(3,4-dichlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395599

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile (CID 136863118) is 4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile is C=CCSc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is NDCLADQNNJGEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3OS/c1-2-5-21-14-18-12(9(7-17)13(20)19-14)8-3-4-10(15)11(16)6-8/h2-4,6H,1,5H2,(H,18,19,20).
What are the key properties of 4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 338.22 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 136863118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).