5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C18H29N3O2S — CID 135599309

IUPAC5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC/C(=N\CC1CCCCC1)c1c(O)n(CC)c(=S)n(CC)c1=O
InChIInChI=1S/C18H29N3O2S/c1-4-14(19-12-13-10-8-7-9-11-13)15-16(22)20(5-2)18(24)21(6-3)17(15)23/h13,22H,4-12H2,1-3H3/b19-14+
InChIKeyOFBKAJLBINCERW-XMHGGMMESA-N
MW351.52 g/mol
LogP3.90
Rot. Bonds6

About 5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135599309) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135599309
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC/C(=N\CC1CCCCC1)c1c(O)n(CC)c(=S)n(CC)c1=O
InChIInChI=1S/C18H29N3O2S/c1-4-14(19-12-13-10-8-7-9-11-13)15-16(22)20(5-2)18(24)21(6-3)17(15)23/h13,22H,4-12H2,1-3H3/b19-14+
InChIKeyOFBKAJLBINCERW-XMHGGMMESA-N
XLogP3.90
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135599309) is 5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CC/C(=N\CC1CCCCC1)c1c(O)n(CC)c(=S)n(CC)c1=O.
What is the InChIKey of 5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OFBKAJLBINCERW-XMHGGMMESA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-4-14(19-12-13-10-8-7-9-11-13)15-16(22)20(5-2)18(24)21(6-3)17(15)23/h13,22H,4-12H2,1-3H3/b19-14+.
What are the key properties of 5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 351.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135599309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).