4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde

C15H14N2OS — CID 164573707

IUPAC4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde
SMILES[H]/N=C/c1cc(C=O)cc(SCc2ccccc2)c1N
InChIInChI=1S/C15H14N2OS/c16-8-13-6-12(9-18)7-14(15(13)17)19-10-11-4-2-1-3-5-11/h1-9,16H,10,17H2/b16-8+
InChIKeyLKSGWOOBSGIHKW-LZYBPNLTSA-N
MW270.36 g/mol
LogP3.37
Rot. Bonds5

About 4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde

4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde (PubChem CID 164573707) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde.

Molecular Properties

Compound Name4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde
PubChem CID164573707
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde
SMILES[H]/N=C/c1cc(C=O)cc(SCc2ccccc2)c1N
InChIInChI=1S/C15H14N2OS/c16-8-13-6-12(9-18)7-14(15(13)17)19-10-11-4-2-1-3-5-11/h1-9,16H,10,17H2/b16-8+
InChIKeyLKSGWOOBSGIHKW-LZYBPNLTSA-N
XLogP3.37
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-4-methoxybenzaldehyde
CID 146393669
2-benzylsulfanyl-4-bromobenzaldehyde
CID 63802850
3-benzylsulfanyl-2-methoxybenzaldehyde
CID 177043048
4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide
CID 142270818
2-benzylsulfanylnaphthalene-1-carbaldehyde
CID 19007635
acetaldehyde;1-benzylsulfanyl-2-methylbenzene
CID 142946085
5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde
CID 71565173
2-amino-3-benzylsulfanylbenzamide
CID 113333393
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
4-amino-3-benzylsulfanylbenzamide
CID 55189643
2-benzylsulfanyl-3-methoxybenzaldehyde
CID 19384357

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde?
The IUPAC name of 4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde (CID 164573707) is 4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde.
What is the SMILES notation for 4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde?
The canonical SMILES for 4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde is [H]/N=C/c1cc(C=O)cc(SCc2ccccc2)c1N.
What is the InChIKey of 4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde?
The InChIKey is LKSGWOOBSGIHKW-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H14N2OS/c16-8-13-6-12(9-18)7-14(15(13)17)19-10-11-4-2-1-3-5-11/h1-9,16H,10,17H2/b16-8+.
What are the key properties of 4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde?
4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde has a molecular weight of 270.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde is sourced from PubChem (CID 164573707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).