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

C12H11ClN2OS — CID 10730505

IUPAC6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(Cc2ccc(Cl)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H11ClN2OS/c1-7-10(14-12(17)15-11(7)16)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyNCVUNSQPCATDJK-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.99
Rot. Bonds2

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

6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 10730505) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID10730505
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(Cc2ccc(Cl)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H11ClN2OS/c1-7-10(14-12(17)15-11(7)16)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyNCVUNSQPCATDJK-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

Benzylthiouracil
CID 685814
4-(3-Chlorophenyl)-6-hydroxy-2-sulfanylpyrimidine-5-carbonitrile
CID 2031293
5-Benzyl-6-methylthiouracil
CID 697326
6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 3001590
6-Benzyl-5-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 3001591
4-Hydroxy-2-mercapto-5-methyl-6-(3-methylbenzyl)pyrimidine
CID 3001592
4-(4-Chlorophenyl)-6-hydroxy-2-sulfanylpyrimidine-5-carbonitrile
CID 739115
5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2729982
5-methyl-6-phenethyl-2-thioxo-1H-pyrimidin-4-one
CID 3001453
(5E)-5-[1-(4-chlorophenyl)ethylidene]-2-thioxo-imidazolidin-4-one
CID 3001907
N-[(4-chlorophenyl)methyl]-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide
CID 172437047
6-(2,6-Difluorobenzyl)-2-thiothymine
CID 10849481

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 10730505) is 6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1c(Cc2ccc(Cl)cc2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is NCVUNSQPCATDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-7-10(14-12(17)15-11(7)16)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-[(4-chlorophenyl)methyl]-5-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 6-[(4-chlorophenyl)methyl]-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 10730505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).