6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione

C18H23N3O2S — CID 58656369

IUPAC6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione
SMILESC=CCSCCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O
InChIInChI=1S/C18H23N3O2S/c1-4-9-24-10-8-21-17(22)12-16(20-18(21)23)19-15-7-6-13(3)14(5-2)11-15/h4,6-7,11-12,19H,1,5,8-10H2,2-3H3,(H,20,23)
InChIKeyQZTCFTBNZUAEBE-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.07
Rot. Bonds8

About 6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione (PubChem CID 58656369) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione
PubChem CID58656369
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione
SMILESC=CCSCCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O
InChIInChI=1S/C18H23N3O2S/c1-4-9-24-10-8-21-17(22)12-16(20-18(21)23)19-15-7-6-13(3)14(5-2)11-15/h4,6-7,11-12,19H,1,5,8-10H2,2-3H3,(H,20,23)
InChIKeyQZTCFTBNZUAEBE-UHFFFAOYSA-N
XLogP3.07
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione (CID 58656369) is 6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione is C=CCSCCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is QZTCFTBNZUAEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-4-9-24-10-8-21-17(22)12-16(20-18(21)23)19-15-7-6-13(3)14(5-2)11-15/h4,6-7,11-12,19H,1,5,8-10H2,2-3H3,(H,20,23).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 345.47 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 58656369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).