ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H17ClN2O2S — CID 3368615

IUPACethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O2S/c1-2-24-18(23)15-16(12-6-4-3-5-7-12)21-19(25)22-17(15)13-8-10-14(20)11-9-13/h3-11,17H,2H2,1H3,(H2,21,22,25)
InChIKeyKXFGEZHTFHLIFV-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.83
Rot. Bonds4

About ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3368615) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3368615
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Nameethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O2S/c1-2-24-18(23)15-16(12-6-4-3-5-7-12)21-19(25)22-17(15)13-8-10-14(20)11-9-13/h3-11,17H,2H2,1H3,(H2,21,22,25)
InChIKeyKXFGEZHTFHLIFV-UHFFFAOYSA-N
XLogP3.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.83
H-Bond Donors ≤ 52
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 ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3368615) is ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KXFGEZHTFHLIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-2-24-18(23)15-16(12-6-4-3-5-7-12)21-19(25)22-17(15)13-8-10-14(20)11-9-13/h3-11,17H,2H2,1H3,(H2,21,22,25).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.88 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3368615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).