benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate

C23H21NS2 — CID 69128645

IUPACbenzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate
SMILESC(=C/C(=N\c1ccccc1)SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C23H21NS2/c1-4-10-20(11-5-1)18-25-17-16-23(24-22-14-8-3-9-15-22)26-19-21-12-6-2-7-13-21/h1-17H,18-19H2/b17-16?,24-23+
InChIKeyNGSQYMSTDYCDBR-NOKPKKIYSA-N
MW375.56 g/mol
LogP7.10
Rot. Bonds7

About benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate

benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 69128645) has the molecular formula C23H21NS2 and a molecular weight of 375.56 g/mol. Its IUPAC name is benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Namebenzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate
PubChem CID69128645
Molecular FormulaC23H21NS2
Molecular Weight375.56 g/mol
Exact Mass375.11
IUPAC Namebenzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate
SMILESC(=C/C(=N\c1ccccc1)SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C23H21NS2/c1-4-10-20(11-5-1)18-25-17-16-23(24-22-14-8-3-9-15-22)26-19-21-12-6-2-7-13-21/h1-17H,18-19H2/b17-16?,24-23+
InChIKeyNGSQYMSTDYCDBR-NOKPKKIYSA-N
XLogP7.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 57.10
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-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 140521562
benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140521534
benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 140521505
benzyl N'-phenylcarbamimidothioate
CID 8774856
(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide
CID 14940613
ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate
CID 101018350
benzyl N-(ethylamino)-2-iminoethanimidothioate
CID 123261236
[(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene
CID 141208875
2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521459
1-fluoroethenylsulfanylmethylbenzene
CID 10877515
benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
CID 139058629
benzyl N-butylmethanimidothioate
CID 121007245

Frequently Asked Questions

What is the IUPAC name of benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate (CID 69128645) is benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate is C(=C/C(=N\c1ccccc1)SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is NGSQYMSTDYCDBR-NOKPKKIYSA-N. The full InChI is InChI=1S/C23H21NS2/c1-4-10-20(11-5-1)18-25-17-16-23(24-22-14-8-3-9-15-22)26-19-21-12-6-2-7-13-21/h1-17H,18-19H2/b17-16?,24-23+.
What are the key properties of benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate?
benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 375.56 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 69128645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).