benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H18N2O2S2 — CID 987045

IUPACbenzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2sccc2C)NC(=S)N1
InChIInChI=1S/C18H18N2O2S2/c1-11-8-9-24-16(11)15-14(12(2)19-18(23)20-15)17(21)22-10-13-6-4-3-5-7-13/h3-9,15H,10H2,1-2H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyIYDCJSAEXXLQLD-HNNXBMFYSA-N
MW358.49 g/mol
LogP3.59
Rot. Bonds4

About benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 987045) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID987045
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Namebenzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2sccc2C)NC(=S)N1
InChIInChI=1S/C18H18N2O2S2/c1-11-8-9-24-16(11)15-14(12(2)19-18(23)20-15)17(21)22-10-13-6-4-3-5-7-13/h3-9,15H,10H2,1-2H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyIYDCJSAEXXLQLD-HNNXBMFYSA-N
XLogP3.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.59
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 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
benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571
benzyl 6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 118642380
benzyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123805
benzyl 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103288
benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089313
benzyl (4R)-6-methyl-4-(4-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414774
ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 725662
benzyl 4-(3-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23966172
benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604077

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 987045) is benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2sccc2C)NC(=S)N1.
What is the InChIKey of benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IYDCJSAEXXLQLD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-11-8-9-24-16(11)15-14(12(2)19-18(23)20-15)17(21)22-10-13-6-4-3-5-7-13/h3-9,15H,10H2,1-2H3,(H2,19,20,23)/t15-/m0/s1.
What are the key properties of benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.49 g/mol, XLogP of 3.59, 4 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-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 987045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).