ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate

C16H22N2O3S — CID 122196261

IUPACethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1(C)C(C)NC(=S)N(C)C1c1ccc(O)cc1
InChIInChI=1S/C16H22N2O3S/c1-5-21-14(20)16(3)10(2)17-15(22)18(4)13(16)11-6-8-12(19)9-7-11/h6-10,13,19H,5H2,1-4H3,(H,17,22)
InChIKeyDHAOZGDLHAKUTC-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.21
Rot. Bonds3

About ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate

ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 122196261) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID122196261
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nameethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1(C)C(C)NC(=S)N(C)C1c1ccc(O)cc1
InChIInChI=1S/C16H22N2O3S/c1-5-21-14(20)16(3)10(2)17-15(22)18(4)13(16)11-6-8-12(19)9-7-11/h6-10,13,19H,5H2,1-4H3,(H,17,22)
InChIKeyDHAOZGDLHAKUTC-UHFFFAOYSA-N
XLogP2.21
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 122196261) is ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate is CCOC(=O)C1(C)C(C)NC(=S)N(C)C1c1ccc(O)cc1.
What is the InChIKey of ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is DHAOZGDLHAKUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-5-21-14(20)16(3)10(2)17-15(22)18(4)13(16)11-6-8-12(19)9-7-11/h6-10,13,19H,5H2,1-4H3,(H,17,22).
What are the key properties of ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-hydroxyphenyl)-1,4,5-trimethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 122196261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).