benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

C22H17Cl2NS2 — CID 140521562

IUPACbenzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESClc1cc(Cl)cc(SC=C/C(=N/c2ccccc2)SCc2ccccc2)c1
InChIInChI=1S/C22H17Cl2NS2/c23-18-13-19(24)15-21(14-18)26-12-11-22(25-20-9-5-2-6-10-20)27-16-17-7-3-1-4-8-17/h1-15H,16H2/b12-11?,25-22-
InChIKeyAJRALSLLZDERJA-KZFUHPCISA-N
MW430.43 g/mol
LogP8.26
Rot. Bonds6

About benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 140521562) has the molecular formula C22H17Cl2NS2 and a molecular weight of 430.43 g/mol. Its IUPAC name is benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Namebenzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID140521562
Molecular FormulaC22H17Cl2NS2
Molecular Weight430.43 g/mol
Exact Mass429.02
IUPAC Namebenzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESClc1cc(Cl)cc(SC=C/C(=N/c2ccccc2)SCc2ccccc2)c1
InChIInChI=1S/C22H17Cl2NS2/c23-18-13-19(24)15-21(14-18)26-12-11-22(25-20-9-5-2-6-10-20)27-16-17-7-3-1-4-8-17/h1-15H,16H2/b12-11?,25-22-
InChIKeyAJRALSLLZDERJA-KZFUHPCISA-N
XLogP8.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 58.26
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

benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140521534
benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate
CID 69128645
benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 140521505
2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521459
benzyl N'-phenylcarbamimidothioate
CID 8774856
cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 59648473
(E)-1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261838
2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521509
(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one
CID 175599085
1-[2,2-bis(benzylsulfanyl)ethenyl]-4-chlorobenzene
CID 135021916
3-(3-chlorophenyl)sulfanylprop-2-enoic acid
CID 79888927
1-(3-chlorophenyl)-3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91164715

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 140521562) is benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is Clc1cc(Cl)cc(SC=C/C(=N/c2ccccc2)SCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is AJRALSLLZDERJA-KZFUHPCISA-N. The full InChI is InChI=1S/C22H17Cl2NS2/c23-18-13-19(24)15-21(14-18)26-12-11-22(25-20-9-5-2-6-10-20)27-16-17-7-3-1-4-8-17/h1-15H,16H2/b12-11?,25-22-.
What are the key properties of benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 430.43 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 140521562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).