3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C11H11N3OS — CID 17424392

IUPAC3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(=O)n(Nc2ccccc2)c(=S)[nH]1
InChIInChI=1S/C11H11N3OS/c1-8-7-10(15)14(11(16)12-8)13-9-5-3-2-4-6-9/h2-7,13H,1H3,(H,12,16)
InChIKeyHZZKJLBKNXQHHZ-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.09
Rot. Bonds2

About 3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 17424392) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID17424392
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(=O)n(Nc2ccccc2)c(=S)[nH]1
InChIInChI=1S/C11H11N3OS/c1-8-7-10(15)14(11(16)12-8)13-9-5-3-2-4-6-9/h2-7,13H,1H3,(H,12,16)
InChIKeyHZZKJLBKNXQHHZ-UHFFFAOYSA-N
XLogP2.09
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 17424392) is 3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cc(=O)n(Nc2ccccc2)c(=S)[nH]1.
What is the InChIKey of 3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HZZKJLBKNXQHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-8-7-10(15)14(11(16)12-8)13-9-5-3-2-4-6-9/h2-7,13H,1H3,(H,12,16).
What are the key properties of 3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 233.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 17424392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).