benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H28N2O3S — CID 40604077

IUPACbenzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OCCC(C)C)cc2)NC(=S)N1
InChIInChI=1S/C24H28N2O3S/c1-16(2)13-14-28-20-11-9-19(10-12-20)22-21(17(3)25-24(30)26-22)23(27)29-15-18-7-5-4-6-8-18/h4-12,16,22H,13-15H2,1-3H3,(H2,25,26,30)/t22-/m0/s1
InChIKeyYBDYBKHVBHTHOF-QFIPXVFZSA-N
MW424.57 g/mol
LogP4.65
Rot. Bonds8

About benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40604077) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40604077
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Namebenzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OCCC(C)C)cc2)NC(=S)N1
InChIInChI=1S/C24H28N2O3S/c1-16(2)13-14-28-20-11-9-19(10-12-20)22-21(17(3)25-24(30)26-22)23(27)29-15-18-7-5-4-6-8-18/h4-12,16,22H,13-15H2,1-3H3,(H2,25,26,30)/t22-/m0/s1
InChIKeyYBDYBKHVBHTHOF-QFIPXVFZSA-N
XLogP4.65
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.65
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

benzyl (4R)-6-methyl-4-(4-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414774
2-methylpropyl (4R)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604088
2-methylpropyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604074
benzyl 4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4094511
benzyl (4R)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1303080
benzyl 4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4996470
acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)
CID 163330323
benzyl 6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 118642380
ethyl (4R)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851042
ethyl (4S)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851041
ethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7299637
benzyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123805

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40604077) is benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OCCC(C)C)cc2)NC(=S)N1.
What is the InChIKey of benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YBDYBKHVBHTHOF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16(2)13-14-28-20-11-9-19(10-12-20)22-21(17(3)25-24(30)26-22)23(27)29-15-18-7-5-4-6-8-18/h4-12,16,22H,13-15H2,1-3H3,(H2,25,26,30)/t22-/m0/s1.
What are the key properties of benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40604077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).