6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one

C12H11N3O2S — CID 746748

IUPAC6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(/N=C/c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H11N3O2S/c1-7-2-4-8(5-3-7)13-6-9-10(16)14-12(18)15-11(9)17/h2-6H,1H3,(H3,14,15,16,17,18)/b13-6+
InChIKeyDZTXHVQTMVIKRK-AWNIVKPZSA-N
MW261.31 g/mol
LogP2.20
Rot. Bonds2

About 6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 746748) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID746748
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(/N=C/c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H11N3O2S/c1-7-2-4-8(5-3-7)13-6-9-10(16)14-12(18)15-11(9)17/h2-6H,1H3,(H3,14,15,16,17,18)/b13-6+
InChIKeyDZTXHVQTMVIKRK-AWNIVKPZSA-N
XLogP2.20
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 746748) is 6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1ccc(/N=C/c2c(O)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DZTXHVQTMVIKRK-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-7-2-4-8(5-3-7)13-6-9-10(16)14-12(18)15-11(9)17/h2-6H,1H3,(H3,14,15,16,17,18)/b13-6+.
What are the key properties of 6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 261.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 746748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).