5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C17H26N4O2S — CID 1402781

IUPAC5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESN[C@H]1CCCC[C@@H]1/N=C/c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O
InChIInChI=1S/C17H26N4O2S/c18-13-8-4-5-9-14(13)19-10-12-15(22)20-17(24)21(16(12)23)11-6-2-1-3-7-11/h10-11,13-14,23H,1-9,18H2,(H,20,22,24)/b19-10+/t13-,14-/m0/s1
InChIKeyIQFGJCWCUSRNPB-YVTGBJBKSA-N
MW350.49 g/mol
LogP2.81
Rot. Bonds3

About 5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 1402781) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID1402781
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESN[C@H]1CCCC[C@@H]1/N=C/c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O
InChIInChI=1S/C17H26N4O2S/c18-13-8-4-5-9-14(13)19-10-12-15(22)20-17(24)21(16(12)23)11-6-2-1-3-7-11/h10-11,13-14,23H,1-9,18H2,(H,20,22,24)/b19-10+/t13-,14-/m0/s1
InChIKeyIQFGJCWCUSRNPB-YVTGBJBKSA-N
XLogP2.81
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one with MolForge

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Related Compounds

5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1402189
1-cyclohexyl-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135420800
5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
CID 5041899
5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 135889457
1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea
CID 4551023
1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135420790
N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135473985
methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5160484
1-cyclohexyl-2-[(E)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-4,5-dimethylpyrrole-3-carbonitrile
CID 135599347
1-cycloheptyl-6-hydroxy-5-[(E)-[(2-methylphenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione
CID 135715871
5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione
CID 4830187
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135421004

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 1402781) is 5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is N[C@H]1CCCC[C@@H]1/N=C/c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O.
What is the InChIKey of 5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is IQFGJCWCUSRNPB-YVTGBJBKSA-N. The full InChI is InChI=1S/C17H26N4O2S/c18-13-8-4-5-9-14(13)19-10-12-15(22)20-17(24)21(16(12)23)11-6-2-1-3-7-11/h10-11,13-14,23H,1-9,18H2,(H,20,22,24)/b19-10+/t13-,14-/m0/s1.
What are the key properties of 5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 350.49 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1402781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).