4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione

C19H20N2O3S — CID 3676411

IUPAC4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc(C2=CC(c3ccc(OC)c(OC)c3)NC(=S)N2)cc1
InChIInChI=1S/C19H20N2O3S/c1-22-14-7-4-12(5-8-14)15-11-16(21-19(25)20-15)13-6-9-17(23-2)18(10-13)24-3/h4-11,16H,1-3H3,(H2,20,21,25)
InChIKeyUPNVCLGZCSJWTF-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.27
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione

4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 3676411) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID3676411
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc(C2=CC(c3ccc(OC)c(OC)c3)NC(=S)N2)cc1
InChIInChI=1S/C19H20N2O3S/c1-22-14-7-4-12(5-8-14)15-11-16(21-19(25)20-15)13-6-9-17(23-2)18(10-13)24-3/h4-11,16H,1-3H3,(H2,20,21,25)
InChIKeyUPNVCLGZCSJWTF-UHFFFAOYSA-N
XLogP3.27
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.27
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 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione (CID 3676411) is 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione is COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)NC(=S)N2)cc1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is UPNVCLGZCSJWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-22-14-7-4-12(5-8-14)15-11-16(21-19(25)20-15)13-6-9-17(23-2)18(10-13)24-3/h4-11,16H,1-3H3,(H2,20,21,25).
What are the key properties of 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 356.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 3676411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).