benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate

C23H21NS2 — CID 140521534

IUPACbenzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
SMILESCc1ccc(/N=C(\C=CSc2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C23H21NS2/c1-19-12-14-21(15-13-19)24-23(26-18-20-8-4-2-5-9-20)16-17-25-22-10-6-3-7-11-22/h2-17H,18H2,1H3/b17-16?,24-23+
InChIKeyBIHXHDISBPTEFC-NOKPKKIYSA-N
MW375.56 g/mol
LogP7.26
Rot. Bonds6

About benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate

benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate (PubChem CID 140521534) has the molecular formula C23H21NS2 and a molecular weight of 375.56 g/mol. Its IUPAC name is benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namebenzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
PubChem CID140521534
Molecular FormulaC23H21NS2
Molecular Weight375.56 g/mol
Exact Mass375.11
IUPAC Namebenzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
SMILESCc1ccc(/N=C(\C=CSc2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C23H21NS2/c1-19-12-14-21(15-13-19)24-23(26-18-20-8-4-2-5-9-20)16-17-25-22-10-6-3-7-11-22/h2-17H,18H2,1H3/b17-16?,24-23+
InChIKeyBIHXHDISBPTEFC-NOKPKKIYSA-N
XLogP7.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 57.26
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 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 140521505
benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 140521562
2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521459
benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate
CID 69128645
cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 69128647
1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521525
2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521509
1-(4-methylphenyl)-3-(3-methylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91197103
(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one
CID 175599085
3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine
CID 90986507
cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 69126626
benzyl N'-(4-methylphenyl)-N-[(4-methylphenyl)carbamoylamino]carbamimidothioate
CID 10927602

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate?
The IUPAC name of benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate (CID 140521534) is benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate.
What is the SMILES notation for benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate?
The canonical SMILES for benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate is Cc1ccc(/N=C(\C=CSc2ccccc2)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate?
The InChIKey is BIHXHDISBPTEFC-NOKPKKIYSA-N. The full InChI is InChI=1S/C23H21NS2/c1-19-12-14-21(15-13-19)24-23(26-18-20-8-4-2-5-9-20)16-17-25-22-10-6-3-7-11-22/h2-17H,18H2,1H3/b17-16?,24-23+.
What are the key properties of benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate?
benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate has a molecular weight of 375.56 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate is sourced from PubChem (CID 140521534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).