5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C12H13N3OS — CID 21149670

IUPAC5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCN(Cc1c[nH]c(=S)[nH]c1=O)c1ccccc1
InChIInChI=1S/C12H13N3OS/c1-15(10-5-3-2-4-6-10)8-9-7-13-12(17)14-11(9)16/h2-7H,8H2,1H3,(H2,13,14,16,17)
InChIKeyCXTNPFPWASRPSS-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.07
Rot. Bonds3

About 5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 21149670) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID21149670
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCN(Cc1c[nH]c(=S)[nH]c1=O)c1ccccc1
InChIInChI=1S/C12H13N3OS/c1-15(10-5-3-2-4-6-10)8-9-7-13-12(17)14-11(9)16/h2-7H,8H2,1H3,(H2,13,14,16,17)
InChIKeyCXTNPFPWASRPSS-UHFFFAOYSA-N
XLogP2.07
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 21149670) is 5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CN(Cc1c[nH]c(=S)[nH]c1=O)c1ccccc1.
What is the InChIKey of 5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is CXTNPFPWASRPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-15(10-5-3-2-4-6-10)8-9-7-13-12(17)14-11(9)16/h2-7H,8H2,1H3,(H2,13,14,16,17).
What are the key properties of 5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 247.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 21149670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).