5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

C13H12Cl2N2OS — CID 83954837

IUPAC5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl2N2OS/c1-2-10-8(12(18)17-13(19)16-10)6-7-4-3-5-9(14)11(7)15/h3-5H,2,6H2,1H3,(H2,16,17,18,19)
InChIKeyBSZNMKORQRGFGN-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.89
Rot. Bonds3

About 5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83954837) has the molecular formula C13H12Cl2N2OS and a molecular weight of 315.23 g/mol. Its IUPAC name is 5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83954837
Molecular FormulaC13H12Cl2N2OS
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl2N2OS/c1-2-10-8(12(18)17-13(19)16-10)6-7-4-3-5-9(14)11(7)15/h3-5H,2,6H2,1H3,(H2,16,17,18,19)
InChIKeyBSZNMKORQRGFGN-UHFFFAOYSA-N
XLogP3.89
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952902
5-[(2,4-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83954718
5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83951738
5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952905
5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83950328
8-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588827
6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953879
5-ethyl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
CID 15866932
5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 163617363
5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83950685
5-[(2-chlorophenyl)methyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135475132
2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 82802809

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 83954837) is 5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is CCc1[nH]c(=S)[nH]c(=O)c1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BSZNMKORQRGFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2OS/c1-2-10-8(12(18)17-13(19)16-10)6-7-4-3-5-9(14)11(7)15/h3-5H,2,6H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 315.23 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83954837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).