phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate

C25H25NS2 — CID 67542990

IUPACphenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate
SMILESCCCCC(=CSc1ccccc1)/C(=N\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C25H25NS2/c1-2-3-13-21(20-27-23-16-9-5-10-17-23)25(26-22-14-7-4-8-15-22)28-24-18-11-6-12-19-24/h4-12,14-20H,2-3,13H2,1H3/b21-20?,26-25+
InChIKeyUNWIXDLZTHVGMC-KSIXHVBESA-N
MW403.62 g/mol
LogP8.38
Rot. Bonds8

About phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate

phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate (PubChem CID 67542990) has the molecular formula C25H25NS2 and a molecular weight of 403.62 g/mol. Its IUPAC name is phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate.

Molecular Properties

Compound Namephenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate
PubChem CID67542990
Molecular FormulaC25H25NS2
Molecular Weight403.62 g/mol
Exact Mass403.14
IUPAC Namephenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate
SMILESCCCCC(=CSc1ccccc1)/C(=N\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C25H25NS2/c1-2-3-13-21(20-27-23-16-9-5-10-17-23)25(26-22-14-7-4-8-15-22)28-24-18-11-6-12-19-24/h4-12,14-20H,2-3,13H2,1H3/b21-20?,26-25+
InChIKeyUNWIXDLZTHVGMC-KSIXHVBESA-N
XLogP8.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.62
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate
CID 67543051
phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate
CID 67544899
phenyl 2-methyl-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enimidothioate
CID 67543984
phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate
CID 59498156
hydroxy N-phenylpentanimidothioate
CID 102351744
1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene
CID 134935365
[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene
CID 11364539
5-N,6-N-diphenylpentadecane-5,6-diimine;palladium
CID 87874969
1-methyl-4-[1-(4-methylphenyl)sulfanylhex-1-en-2-ylsulfanyl]benzene
CID 71401794
phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
CID 67544152
(4-methylphenyl) 2-methyl-N-phenyl-3-phenylsulfanylprop-2-enimidate
CID 67544805
6-N,7-N-diphenyldodecane-6,7-diimine;palladium
CID 87874738

Frequently Asked Questions

What is the IUPAC name of phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate?
The IUPAC name of phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate (CID 67542990) is phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate.
What is the SMILES notation for phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate?
The canonical SMILES for phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate is CCCCC(=CSc1ccccc1)/C(=N\c1ccccc1)Sc1ccccc1.
What is the InChIKey of phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate?
The InChIKey is UNWIXDLZTHVGMC-KSIXHVBESA-N. The full InChI is InChI=1S/C25H25NS2/c1-2-3-13-21(20-27-23-16-9-5-10-17-23)25(26-22-14-7-4-8-15-22)28-24-18-11-6-12-19-24/h4-12,14-20H,2-3,13H2,1H3/b21-20?,26-25+.
What are the key properties of phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate?
phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate has a molecular weight of 403.62 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate is sourced from PubChem (CID 67542990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).