4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione

C19H19ClN2O3S — CID 25111145

IUPAC4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1cc(C2=CC(c3ccc(Cl)cc3)NC(=S)N2)cc(OC)c1OC
InChIInChI=1S/C19H19ClN2O3S/c1-23-16-8-12(9-17(24-2)18(16)25-3)15-10-14(21-19(26)22-15)11-4-6-13(20)7-5-11/h4-10,14H,1-3H3,(H2,21,22,26)
InChIKeyFEWGHHLJHDOSMO-UHFFFAOYSA-N
MW390.89 g/mol
LogP3.93
Rot. Bonds5

About 4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione

4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 25111145) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID25111145
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1cc(C2=CC(c3ccc(Cl)cc3)NC(=S)N2)cc(OC)c1OC
InChIInChI=1S/C19H19ClN2O3S/c1-23-16-8-12(9-17(24-2)18(16)25-3)15-10-14(21-19(26)22-15)11-4-6-13(20)7-5-11/h4-10,14H,1-3H3,(H2,21,22,26)
InChIKeyFEWGHHLJHDOSMO-UHFFFAOYSA-N
XLogP3.93
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.93
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-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione (CID 25111145) is 4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione is COc1cc(C2=CC(c3ccc(Cl)cc3)NC(=S)N2)cc(OC)c1OC.
What is the InChIKey of 4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is FEWGHHLJHDOSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-23-16-8-12(9-17(24-2)18(16)25-3)15-10-14(21-19(26)22-15)11-4-6-13(20)7-5-11/h4-10,14H,1-3H3,(H2,21,22,26).
What are the key properties of 4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 390.89 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 25111145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).