methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N2O2S — CID 155511027

IUPACmethyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccc(C)cc1
InChIInChI=1S/C19H24N2O2S/c1-12-6-8-13(9-7-12)10-11-14-15(17(22)23-5)16(19(2,3)4)21-18(24)20-14/h6-11,14H,1-5H3,(H2,20,21,24)/b11-10+/t14-/m0/s1
InChIKeyASXZETFZYSOAOT-VNDWYCCKSA-N
MW344.48 g/mol
LogP3.33
Rot. Bonds3

About methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 155511027) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID155511027
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Namemethyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccc(C)cc1
InChIInChI=1S/C19H24N2O2S/c1-12-6-8-13(9-7-12)10-11-14-15(17(22)23-5)16(19(2,3)4)21-18(24)20-14/h6-11,14H,1-5H3,(H2,20,21,24)/b11-10+/t14-/m0/s1
InChIKeyASXZETFZYSOAOT-VNDWYCCKSA-N
XLogP3.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.33
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

2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7428409
1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 838332
ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155552588
methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803208
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate
CID 25229163
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate
CID 7310614
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 155511027) is methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccc(C)cc1.
What is the InChIKey of methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ASXZETFZYSOAOT-VNDWYCCKSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-12-6-8-13(9-7-12)10-11-14-15(17(22)23-5)16(19(2,3)4)21-18(24)20-14/h6-11,14H,1-5H3,(H2,20,21,24)/b11-10+/t14-/m0/s1.
What are the key properties of methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 344.48 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 155511027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).