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

C14H16N2O3S — CID 4156521

IUPACmethyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=S)N1
InChIInChI=1S/C14H16N2O3S/c1-8-11(9-4-6-10(18-2)7-5-9)15-14(20)16-12(8)13(17)19-3/h4-7,11H,1-3H3,(H2,15,16,20)
InChIKeyXRHPVLSAIUQFHE-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.66
Rot. Bonds3

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

methyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate (PubChem CID 4156521) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate
PubChem CID4156521
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=S)N1
InChIInChI=1S/C14H16N2O3S/c1-8-11(9-4-6-10(18-2)7-5-9)15-14(20)16-12(8)13(17)19-3/h4-7,11H,1-3H3,(H2,15,16,20)
InChIKeyXRHPVLSAIUQFHE-UHFFFAOYSA-N
XLogP1.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 3097577
Ethyl 6-(4-methoxyphenyl)-5-methyl-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate
CID 3103521
1-Cyclohexyl-3-(4-methoxybenzyl)thiourea
CID 19649515
Prop-2-en-1-yl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2892131
Ethyl 6-(4-methoxyphenyl)-5-methyl-2-thioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate
CID 5109695
Ethyl 4-(4-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2829276
methyl 4-(2,4-dimethoxyphenyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 646996
6-(2,4-Dimethoxy-phenyl)-5-methyl-2-oxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid ethyl ester
CID 651878
5-methyl-4-(3-phenoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylic acid ethyl ester
CID 4414924
ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
CID 4008637
1-[(4-Methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)thiourea
CID 4324823
Ethyl 6-(2-methoxyphenyl)-5-methyl-2-thioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate
CID 4383487

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate (CID 4156521) is methyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate is COC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=S)N1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The InChIKey is XRHPVLSAIUQFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8-11(9-4-6-10(18-2)7-5-9)15-14(20)16-12(8)13(17)19-3/h4-7,11H,1-3H3,(H2,15,16,20).
What are the key properties of methyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate?
methyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-5-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 4156521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).