ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H20N2O2S — CID 682887

IUPACethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C([C@H]2CC=CCC2)NC(=S)N[C@H]1C
InChIInChI=1S/C14H20N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-5,9-10H,3,6-8H2,1-2H3,(H2,15,16,19)/t9-,10-/m0/s1
InChIKeyNZDUUZWNELJVAY-UWVGGRQHSA-N
MW280.39 g/mol
LogP2.03
Rot. Bonds3

About ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 682887) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID682887
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nameethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C([C@H]2CC=CCC2)NC(=S)N[C@H]1C
InChIInChI=1S/C14H20N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-5,9-10H,3,6-8H2,1-2H3,(H2,15,16,19)/t9-,10-/m0/s1
InChIKeyNZDUUZWNELJVAY-UWVGGRQHSA-N
XLogP2.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 6-cyclopropyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 135083855
ethyl (4S)-4-methyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 829422
ethyl (4S)-4-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651673
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651742
ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2323692
ethyl 4-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3923271
ethyl (4R)-4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596746
ethyl 4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3424451
ethyl 6-carbamoyl-5-methylcyclohexene-1-carboxylate
CID 57225543

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 682887) is ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C([C@H]2CC=CCC2)NC(=S)N[C@H]1C.
What is the InChIKey of ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NZDUUZWNELJVAY-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-5,9-10H,3,6-8H2,1-2H3,(H2,15,16,19)/t9-,10-/m0/s1.
What are the key properties of ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 280.39 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(1R)-cyclohex-3-en-1-yl]-4-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 682887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).