5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C12H13N3OS — CID 3021523

IUPAC5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cccc(NCc2c[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C12H13N3OS/c1-8-3-2-4-10(5-8)13-6-9-7-14-12(17)15-11(9)16/h2-5,7,13H,6H2,1H3,(H2,14,15,16,17)
InChIKeyZNZAYHNFIFDNOF-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.35
Rot. Bonds3

About 5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3021523) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3021523
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cccc(NCc2c[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C12H13N3OS/c1-8-3-2-4-10(5-8)13-6-9-7-14-12(17)15-11(9)16/h2-5,7,13H,6H2,1H3,(H2,14,15,16,17)
InChIKeyZNZAYHNFIFDNOF-UHFFFAOYSA-N
XLogP2.35
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.35
H-Bond Donors ≤ 53
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-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 3021523) is 5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cccc(NCc2c[nH]c(=S)[nH]c2=O)c1.
What is the InChIKey of 5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is ZNZAYHNFIFDNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-3-2-4-10(5-8)13-6-9-7-14-12(17)15-11(9)16/h2-5,7,13H,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 247.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3021523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).