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

C15H18N2O2S — CID 10637260

IUPACmethyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2cccc(C)c2)NC(=S)N1
InChIInChI=1S/C15H18N2O2S/c1-4-11-12(14(18)19-3)13(17-15(20)16-11)10-7-5-6-9(2)8-10/h5-8,13H,4H2,1-3H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyPMXBBMQWJHJXCW-ZDUSSCGKSA-N
MW290.39 g/mol
LogP2.35
Rot. Bonds3

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

methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 10637260) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID10637260
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2cccc(C)c2)NC(=S)N1
InChIInChI=1S/C15H18N2O2S/c1-4-11-12(14(18)19-3)13(17-15(20)16-11)10-7-5-6-9(2)8-10/h5-8,13H,4H2,1-3H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyPMXBBMQWJHJXCW-ZDUSSCGKSA-N
XLogP2.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25397894
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
methyl (4R)-4-(2,6-dichlorophenyl)-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652620
methyl (4R)-6-ethyl-4-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10517624
methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652450
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9070053
methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317875
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
methyl 6-methyl-4-(3-phenoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2858240

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 10637260) is methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OC)[C@H](c2cccc(C)c2)NC(=S)N1.
What is the InChIKey of methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PMXBBMQWJHJXCW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-4-11-12(14(18)19-3)13(17-15(20)16-11)10-7-5-6-9(2)8-10/h5-8,13H,4H2,1-3H3,(H2,16,17,20)/t13-/m0/s1.
What are the key properties of methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 290.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10637260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).