5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one

C11H11N3OS — CID 121006196

IUPAC5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(Nc2c[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C11H11N3OS/c1-7-2-4-8(5-3-7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)
InChIKeyDNUCMHOTOMEALM-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.48
Rot. Bonds2

About 5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one

5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 121006196) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID121006196
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(Nc2c[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C11H11N3OS/c1-7-2-4-8(5-3-7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)
InChIKeyDNUCMHOTOMEALM-UHFFFAOYSA-N
XLogP2.48
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 156733967
2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one
CID 658410
5-[(4-methylphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83955036
5-(3,4-dichloroanilino)-1H-pyrimidine-2,4-dione
CID 17275056
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide
CID 142597232
5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 12755561
1-N,4-N-bis(4-methylphenyl)-2,3-diphenylbenzene-1,4-diamine
CID 146472249
6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13163384
5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 3021531
5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 87997783
N-(4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 7161234

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one (CID 121006196) is 5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one is Cc1ccc(Nc2c[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DNUCMHOTOMEALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-7-2-4-8(5-3-7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16).
What are the key properties of 5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one?
5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 233.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylanilino)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 121006196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).