benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate

C23H23N3OS — CID 168613640

IUPACbenzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
SMILESCCc1ccc(Oc2ccc(C=NN=C(N)SCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N3OS/c1-2-18-8-12-21(13-9-18)27-22-14-10-19(11-15-22)16-25-26-23(24)28-17-20-6-4-3-5-7-20/h3-16H,2,17H2,1H3,(H2,24,26)
InChIKeyCTSYZKIYRGDMJU-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.62
Rot. Bonds7

About benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613640) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
PubChem CID168613640
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Namebenzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
SMILESCCc1ccc(Oc2ccc(C=NN=C(N)SCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N3OS/c1-2-18-8-12-21(13-9-18)27-22-14-10-19(11-15-22)16-25-26-23(24)28-17-20-6-4-3-5-7-20/h3-16H,2,17H2,1H3,(H2,24,26)
InChIKeyCTSYZKIYRGDMJU-UHFFFAOYSA-N
XLogP5.62
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
benzyl N'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613859
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168611301
benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate
CID 168612077
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168612676
(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 91970358
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate
CID 168611325
benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611477

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate (CID 168613640) is benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate is CCc1ccc(Oc2ccc(C=NN=C(N)SCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is CTSYZKIYRGDMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-2-18-8-12-21(13-9-18)27-22-14-10-19(11-15-22)16-25-26-23(24)28-17-20-6-4-3-5-7-20/h3-16H,2,17H2,1H3,(H2,24,26).
What are the key properties of benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 389.52 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).