5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C12H12N2OS — CID 697326

IUPAC5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C12H12N2OS/c1-8-10(11(15)14-12(16)13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChIKeyDNEXCHUDIUXJAZ-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.33
Rot. Bonds2

About 5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 697326) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID697326
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C12H12N2OS/c1-8-10(11(15)14-12(16)13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChIKeyDNEXCHUDIUXJAZ-UHFFFAOYSA-N
XLogP2.33
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.33
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
6-Phenyl-2-thiouracil
CID 697057
1-(6-Methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethanone
CID 2830908
5,5-Dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 713572
N-(tert-butylcarbamothioyl)benzamide
CID 909198
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
6-Methyl-5-phenyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 13740570
N-((2-Mercapto-4-methyl-6-oxo-1(6H)-pyrimidinyl)methyl)benzamide
CID 775333
8,8-Dimethyl-5-phenyl-2-thioxo-1,3,5,7,8,9,10-heptahydropyrimidino[4,5-b]quino line-4,6-dione
CID 2815112
2-Mercapto-6-methyl-5-(4-methylbenzyl)pyrimidin-4-ol
CID 2725676

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 697326) is 5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DNEXCHUDIUXJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-10(11(15)14-12(16)13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 232.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 697326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).