cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate

C23H27NOS2 — CID 59648473

IUPACcyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCOc1cccc(SC=C/C(=N/c2ccccc2)SCC2CCCCC2)c1
InChIInChI=1S/C23H27NOS2/c1-25-21-13-8-14-22(17-21)26-16-15-23(24-20-11-6-3-7-12-20)27-18-19-9-4-2-5-10-19/h3,6-8,11-17,19H,2,4-5,9-10,18H2,1H3/b16-15?,24-23-
InChIKeyMRLKQZNDSDFMGW-GBFXAWGBSA-N
MW397.61 g/mol
LogP7.34
Rot. Bonds7

About cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate

cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 59648473) has the molecular formula C23H27NOS2 and a molecular weight of 397.61 g/mol. Its IUPAC name is cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID59648473
Molecular FormulaC23H27NOS2
Molecular Weight397.61 g/mol
Exact Mass397.15
IUPAC Namecyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCOc1cccc(SC=C/C(=N/c2ccccc2)SCC2CCCCC2)c1
InChIInChI=1S/C23H27NOS2/c1-25-21-13-8-14-22(17-21)26-16-15-23(24-20-11-6-3-7-12-20)27-18-19-9-4-2-5-10-19/h3,6-8,11-17,19H,2,4-5,9-10,18H2,1H3/b16-15?,24-23-
InChIKeyMRLKQZNDSDFMGW-GBFXAWGBSA-N
XLogP7.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

cyclohexylmethyl 3,3-bis[(3-methoxyphenyl)sulfanyl]-N-phenylpropanimidothioate
CID 87469412
2-phenylethyl 3-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521459
1-(3-chlorophenyl)-3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91164715
1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine
CID 91443377
cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 69128647
benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140521534
phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate
CID 90789321
benzyl 3-(3,5-dichlorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 140521562
cyclohexylmethyl N-(3-methoxyphenyl)-N-phenylcarbamate
CID 143865566
cyclopentylmethyl 3,3-bis[(4-fluorophenyl)sulfanyl]-N-phenylpropanimidothioate
CID 87469496
3-cyclopentyl-2-(3-methoxyphenyl)propanoic acid
CID 22315267
3-(4-bromophenyl)sulfanyl-1-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine
CID 91104973

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 59648473) is cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate is COc1cccc(SC=C/C(=N/c2ccccc2)SCC2CCCCC2)c1.
What is the InChIKey of cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is MRLKQZNDSDFMGW-GBFXAWGBSA-N. The full InChI is InChI=1S/C23H27NOS2/c1-25-21-13-8-14-22(17-21)26-16-15-23(24-20-11-6-3-7-12-20)27-18-19-9-4-2-5-10-19/h3,6-8,11-17,19H,2,4-5,9-10,18H2,1H3/b16-15?,24-23-.
What are the key properties of cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate?
cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 397.61 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3-(3-methoxyphenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 59648473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).