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

C12H11ClN2OS — CID 66490650

IUPAC5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C12H11ClN2OS/c1-7-10(11(16)15-12(17)14-7)6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyVXUKTBVOVQEQBF-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.99
Rot. Bonds2

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

5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 66490650) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID66490650
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C12H11ClN2OS/c1-7-10(11(16)15-12(17)14-7)6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyVXUKTBVOVQEQBF-UHFFFAOYSA-N
XLogP2.99
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.99
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-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83956134
5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2730678
5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 46706312
6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 10610856
5-[(3-chlorophenyl)methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 91380281
6-methyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953480
2-[(3-chlorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63611264
5-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 83952471
6-methyl-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 931559
5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 10703406
6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
CID 83950321
2-[(3-chlorophenyl)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63613611

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 66490650) is 5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is VXUKTBVOVQEQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-7-10(11(16)15-12(17)14-7)6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 266.75 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 66490650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).