3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one

C12H13N3O2S — CID 87150802

IUPAC3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1c[nH]c(=S)n(CNc2ccccc2)c1=O
InChIInChI=1S/C12H13N3O2S/c1-17-10-7-13-12(18)15(11(10)16)8-14-9-5-3-2-4-6-9/h2-7,14H,8H2,1H3,(H,13,18)
InChIKeyPLPUQCSCJMLSSC-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.98
Rot. Bonds4

About 3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one

3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 87150802) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID87150802
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1c[nH]c(=S)n(CNc2ccccc2)c1=O
InChIInChI=1S/C12H13N3O2S/c1-17-10-7-13-12(18)15(11(10)16)8-14-9-5-3-2-4-6-9/h2-7,14H,8H2,1H3,(H,13,18)
InChIKeyPLPUQCSCJMLSSC-UHFFFAOYSA-N
XLogP1.98
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 87150802) is 3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one is COc1c[nH]c(=S)n(CNc2ccccc2)c1=O.
What is the InChIKey of 3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is PLPUQCSCJMLSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-17-10-7-13-12(18)15(11(10)16)8-14-9-5-3-2-4-6-9/h2-7,14H,8H2,1H3,(H,13,18).
What are the key properties of 3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one?
3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 263.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-5-methoxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 87150802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).