N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one

C28H32N2O2S — CID 159310622

IUPACN-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one
SMILESO=CNCc1ccccc1.[H]/N=C(\CCCCCC)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H23NOS.C8H9NO/c1-2-3-4-8-11-19(21)20(22)16-12-14-18(15-13-16)23-17-9-6-5-7-10-17;10-7-9-6-8-4-2-1-3-5-8/h5-7,9-10,12-15,21H,2-4,8,11H2,1H3;1-5,7H,6H2,(H,9,10)/b21-19+;
InChIKeyLCMLAXNTJYSAOI-UXJRWBAGSA-N
MW460.64 g/mol
LogP6.94
Rot. Bonds12

About N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one

N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one (PubChem CID 159310622) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one.

Molecular Properties

Compound NameN-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one
PubChem CID159310622
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC NameN-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one
SMILESO=CNCc1ccccc1.[H]/N=C(\CCCCCC)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H23NOS.C8H9NO/c1-2-3-4-8-11-19(21)20(22)16-12-14-18(15-13-16)23-17-9-6-5-7-10-17;10-7-9-6-8-4-2-1-3-5-8/h5-7,9-10,12-15,21H,2-4,8,11H2,1H3;1-5,7H,6H2,(H,9,10)/b21-19+;
InChIKeyLCMLAXNTJYSAOI-UXJRWBAGSA-N
XLogP6.94
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
CID 172847601
4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one
CID 88573899
N-benzylundecanamide
CID 5078198
N-benzylformamide
CID 139060556
[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
CID 123741908
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
N'-benzylhexadecanehydrazide
CID 154391297
CID 161078070
CID 161078070
(4-phenylsulfanylphenyl) octanoate
CID 173421356
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
N-[[4-[(E)-2-(ethylideneamino)hept-2-en-3-yl]phenyl]methyl]formamide
CID 174248634

Frequently Asked Questions

What is the IUPAC name of N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one?
The IUPAC name of N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one (CID 159310622) is N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one.
What is the SMILES notation for N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one?
The canonical SMILES for N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one is O=CNCc1ccccc1.[H]/N=C(\CCCCCC)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one?
The InChIKey is LCMLAXNTJYSAOI-UXJRWBAGSA-N. The full InChI is InChI=1S/C20H23NOS.C8H9NO/c1-2-3-4-8-11-19(21)20(22)16-12-14-18(15-13-16)23-17-9-6-5-7-10-17;10-7-9-6-8-4-2-1-3-5-8/h5-7,9-10,12-15,21H,2-4,8,11H2,1H3;1-5,7H,6H2,(H,9,10)/b21-19+;.
What are the key properties of N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one?
N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one has a molecular weight of 460.64 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylformamide;2-imino-1-(4-phenylsulfanylphenyl)octan-1-one is sourced from PubChem (CID 159310622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).