2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol

C19H22N2S2 — CID 136729251

IUPAC2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol
SMILESCC(C)(C/N=C/c1ccccc1S)C/N=C/c1ccccc1S
InChIInChI=1S/C19H22N2S2/c1-19(2,13-20-11-15-7-3-5-9-17(15)22)14-21-12-16-8-4-6-10-18(16)23/h3-12,22-23H,13-14H2,1-2H3/b20-11+,21-12+
InChIKeyJWUHQBJFPNBSNA-HGEIODPWSA-N
MW342.53 g/mol
LogP4.83
Rot. Bonds6

About 2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol

2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol (PubChem CID 136729251) has the molecular formula C19H22N2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol.

Molecular Properties

Compound Name2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol
PubChem CID136729251
Molecular FormulaC19H22N2S2
Molecular Weight342.53 g/mol
Exact Mass342.12
IUPAC Name2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol
SMILESCC(C)(C/N=C/c1ccccc1S)C/N=C/c1ccccc1S
InChIInChI=1S/C19H22N2S2/c1-19(2,13-20-11-15-7-3-5-9-17(15)22)14-21-12-16-8-4-6-10-18(16)23/h3-12,22-23H,13-14H2,1-2H3/b20-11+,21-12+
InChIKeyJWUHQBJFPNBSNA-HGEIODPWSA-N
XLogP4.83
TPSA24.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis((2-methylthio)phenylmethylene)-1,2-ethanediamine
CID 67984997
N-Benzylidene-N-(2-((2-(benzylideneamino)ethyl)dithio)ethyl)amine
CID 341718
1-(2-methylsulfinylphenyl)-N-[2-[(2-methylsulfinylphenyl)methylideneamino]ethyl]methanimine
CID 6394867
1-(4-methylphenyl)-N-[3-[(4-methylphenyl)methylideneamino]propyl]methanimine
CID 11119419
N-[2-(t-butylsulfanyl)phenylmethylidene]-2-(phenylsulfanyl)ethanamine
CID 129771043
1,3-Propanediamine, N,N'-bis(phenylmethylene)-
CID 11196037
1-(2-tert-butylsulfanylphenyl)-N-[2-[(2-tert-butylsulfanylphenyl)methylideneamino]ethyl]methanimine
CID 15882758
2-(Ethyliminomethyl)benzenethiolate;ZINC
CID 59680566
1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]propyl]methanimine
CID 67981208
1-(2-tert-butylsulfanylphenyl)-N-[(2R)-2-[(2-tert-butylsulfanylphenyl)methylideneamino]propyl]methanimine
CID 67981527
1-(2-tert-butylsulfanylphenyl)-N-[2-[(2-tert-butylsulfanylphenyl)methylideneamino]propyl]methanimine
CID 67981536
1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine
CID 67981669

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol?
The IUPAC name of 2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol (CID 136729251) is 2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol.
What is the SMILES notation for 2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol?
The canonical SMILES for 2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol is CC(C)(C/N=C/c1ccccc1S)C/N=C/c1ccccc1S.
What is the InChIKey of 2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol?
The InChIKey is JWUHQBJFPNBSNA-HGEIODPWSA-N. The full InChI is InChI=1S/C19H22N2S2/c1-19(2,13-20-11-15-7-3-5-9-17(15)22)14-21-12-16-8-4-6-10-18(16)23/h3-12,22-23H,13-14H2,1-2H3/b20-11+,21-12+.
What are the key properties of 2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol?
2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol has a molecular weight of 342.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-dimethyl-3-[(2-sulfanylphenyl)methylideneamino]propyl]iminomethyl]benzenethiol is sourced from PubChem (CID 136729251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).