ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate

C18H25N3O2S — CID 950774

IUPACethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CN(C3CCCCC3)CNC2=S)cc1
InChIInChI=1S/C18H25N3O2S/c1-2-23-17(22)14-8-10-16(11-9-14)21-13-20(12-19-18(21)24)15-6-4-3-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,19,24)
InChIKeyBWKZZXXBBJBRKZ-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.11
Rot. Bonds4

About ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate

ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate (PubChem CID 950774) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate
PubChem CID950774
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Nameethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CN(C3CCCCC3)CNC2=S)cc1
InChIInChI=1S/C18H25N3O2S/c1-2-23-17(22)14-8-10-16(11-9-14)21-13-20(12-19-18(21)24)15-6-4-3-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,19,24)
InChIKeyBWKZZXXBBJBRKZ-UHFFFAOYSA-N
XLogP3.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
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 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate?
The IUPAC name of ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate (CID 950774) is ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate?
The canonical SMILES for ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate is CCOC(=O)c1ccc(N2CN(C3CCCCC3)CNC2=S)cc1.
What is the InChIKey of ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate?
The InChIKey is BWKZZXXBBJBRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-23-17(22)14-8-10-16(11-9-14)21-13-20(12-19-18(21)24)15-6-4-3-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,19,24).
What are the key properties of ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate?
ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate has a molecular weight of 347.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-cyclohexyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate is sourced from PubChem (CID 950774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).