prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H18N2O3S — CID 2892131

IUPACprop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OC)cc1
InChIInChI=1S/C16H18N2O3S/c1-4-9-21-15(19)13-10(2)17-16(22)18-14(13)11-5-7-12(20-3)8-6-11/h4-8,14H,1,9H2,2-3H3,(H2,17,18,22)
InChIKeyJGPFJTIFNVWCCG-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.22
Rot. Bonds5

About prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2892131) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2892131
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameprop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OC)cc1
InChIInChI=1S/C16H18N2O3S/c1-4-9-21-15(19)13-10(2)17-16(22)18-14(13)11-5-7-12(20-3)8-6-11/h4-8,14H,1,9H2,2-3H3,(H2,17,18,22)
InChIKeyJGPFJTIFNVWCCG-UHFFFAOYSA-N
XLogP2.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2892131) is prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OC)cc1.
What is the InChIKey of prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JGPFJTIFNVWCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-9-21-15(19)13-10(2)17-16(22)18-14(13)11-5-7-12(20-3)8-6-11/h4-8,14H,1,9H2,2-3H3,(H2,17,18,22).
What are the key properties of prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2892131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).