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

C12H10Cl2N2OS — CID 2730678

IUPAC5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2N2OS/c1-6-8(11(17)16-12(18)15-6)4-7-2-3-9(13)10(14)5-7/h2-3,5H,4H2,1H3,(H2,15,16,17,18)
InChIKeyQPHYMRZMYBHBSX-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.64
Rot. Bonds2

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

5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2730678) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2730678
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2N2OS/c1-6-8(11(17)16-12(18)15-6)4-7-2-3-9(13)10(14)5-7/h2-3,5H,4H2,1H3,(H2,15,16,17,18)
InChIKeyQPHYMRZMYBHBSX-UHFFFAOYSA-N
XLogP3.64
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.64
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-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 66490650
5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 46706312
5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83956134
6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953480
5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952615
5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83951954
6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 931559
5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 83953060
5-[(3,4-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione
CID 2535200
5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 10703406
6-methyl-5-[(3-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83951675
5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one
CID 53417676

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 2730678) is 5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is QPHYMRZMYBHBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c1-6-8(11(17)16-12(18)15-6)4-7-2-3-9(13)10(14)5-7/h2-3,5H,4H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 301.20 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2730678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).