5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C17H20ClN3O2S — CID 135882486

IUPAC5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/[C@@H](C)c2cccc(Cl)c2)c(=O)n(CC)c1=S
InChIInChI=1S/C17H20ClN3O2S/c1-4-20-15(22)14(16(23)21(5-2)17(20)24)10-19-11(3)12-7-6-8-13(18)9-12/h6-11,22H,4-5H2,1-3H3/b19-10+/t11-/m0/s1
InChIKeyCOKNZHSJNUBSEO-VSMYLPJWSA-N
MW365.89 g/mol
LogP3.96
Rot. Bonds5

About 5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135882486) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is 5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135882486
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/[C@@H](C)c2cccc(Cl)c2)c(=O)n(CC)c1=S
InChIInChI=1S/C17H20ClN3O2S/c1-4-20-15(22)14(16(23)21(5-2)17(20)24)10-19-11(3)12-7-6-8-13(18)9-12/h6-11,22H,4-5H2,1-3H3/b19-10+/t11-/m0/s1
InChIKeyCOKNZHSJNUBSEO-VSMYLPJWSA-N
XLogP3.96
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.96
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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Related Compounds

5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1211882
5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 43834908
N-[1-(3-chlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55811527
N-[1-(3-chlorophenyl)ethyl]-1-(3-phenylmethoxyphenyl)methanimine
CID 22483302
1-[1-(3-chlorophenyl)ethyl]-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947480
4-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 135689474
4-(3-chlorophenyl)-5-methylhexan-3-one
CID 83924568
(1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one
CID 129386810
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 174108446
(2R,3S)-3-(3-chlorophenyl)-2-methylbutan-1-ol
CID 165131162
1-bromo-1-(3-chlorophenyl)propan-2-ol
CID 150342170

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135882486) is 5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=N/[C@@H](C)c2cccc(Cl)c2)c(=O)n(CC)c1=S.
What is the InChIKey of 5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is COKNZHSJNUBSEO-VSMYLPJWSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-4-20-15(22)14(16(23)21(5-2)17(20)24)10-19-11(3)12-7-6-8-13(18)9-12/h6-11,22H,4-5H2,1-3H3/b19-10+/t11-/m0/s1.
What are the key properties of 5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 365.89 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-(3-chlorophenyl)ethyl]iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135882486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).