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

C11H10N2OS — CID 685814

💊View drug profile → benzylthiouracil
IUPAC6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(Cc2ccccc2)[nH]c(=S)[nH]1
InChIInChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
InChIKeyPNXBXCRWXNESOV-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.02
Rot. Bonds2

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

6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 685814) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID685814
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(Cc2ccccc2)[nH]c(=S)[nH]1
InChIInChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
InChIKeyPNXBXCRWXNESOV-UHFFFAOYSA-N
XLogP2.02
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.02
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

6-Phenyl-2-thiouracil
CID 697057
6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 715965
6-Phenyluracil
CID 83360
4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 686004
2-Amino-6-(2-phenylethyl)pyrimidin-4(3h)-one
CID 135408658
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
5-Benzyl-6-methylthiouracil
CID 697326
2-Mercapto-6-methyl-5-(4-methylbenzyl)pyrimidin-4-ol
CID 2725676
(E)-N-carbamothioyl-3-phenylprop-2-enamide
CID 682055
6-Amino-5-phenyl-2-sulfanyl-3,4-dihydropyrimidin-4-one
CID 951671

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 685814) is 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(Cc2ccccc2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is PNXBXCRWXNESOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15).
What are the key properties of 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 218.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 685814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).