benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate

C24H23NS2 — CID 140521505

IUPACbenzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCc1ccc(SC=C/C(=N/c2ccccc2)SCc2ccccc2)c(C)c1
InChIInChI=1S/C24H23NS2/c1-19-13-14-23(20(2)17-19)26-16-15-24(25-22-11-7-4-8-12-22)27-18-21-9-5-3-6-10-21/h3-17H,18H2,1-2H3/b16-15?,25-24-
InChIKeyIGVBEMKFILYUOB-UJXZPIBZSA-N
MW389.59 g/mol
LogP7.57
Rot. Bonds6

About benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate

benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 140521505) has the molecular formula C24H23NS2 and a molecular weight of 389.59 g/mol. Its IUPAC name is benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Namebenzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID140521505
Molecular FormulaC24H23NS2
Molecular Weight389.59 g/mol
Exact Mass389.13
IUPAC Namebenzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCc1ccc(SC=C/C(=N/c2ccccc2)SCc2ccccc2)c(C)c1
InChIInChI=1S/C24H23NS2/c1-19-13-14-23(20(2)17-19)26-16-15-24(25-22-11-7-4-8-12-22)27-18-21-9-5-3-6-10-21/h3-17H,18H2,1-2H3/b16-15?,25-24-
InChIKeyIGVBEMKFILYUOB-UJXZPIBZSA-N
XLogP7.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.59
LogP ≤ 57.57
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-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 140521562
benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate
CID 69128645
(E)-1-(4-chlorophenyl)-3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261995
2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521509
2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521459
benzyl N'-phenylcarbamimidothioate
CID 8774856
1-(4-methylphenyl)-3-(3-methylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91197103
1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521525
cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 69128647
1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine
CID 86733684
(4-propan-2-ylphenyl)methyl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776207

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 140521505) is benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate is Cc1ccc(SC=C/C(=N/c2ccccc2)SCc2ccccc2)c(C)c1.
What is the InChIKey of benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is IGVBEMKFILYUOB-UJXZPIBZSA-N. The full InChI is InChI=1S/C24H23NS2/c1-19-13-14-23(20(2)17-19)26-16-15-24(25-22-11-7-4-8-12-22)27-18-21-9-5-3-6-10-21/h3-17H,18H2,1-2H3/b16-15?,25-24-.
What are the key properties of benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate?
benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 389.59 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,4-dimethylphenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 140521505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).