benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate

C18H21N3O2S — CID 168610950

IUPACbenzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC
InChIInChI=1S/C18H21N3O2S/c1-3-23-17-11-15(9-10-16(17)22-2)12-20-21-18(19)24-13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H2,19,21)
InChIKeyIJUMPWOLXKURRA-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.68
Rot. Bonds7

About benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168610950) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168610950
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Namebenzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC
InChIInChI=1S/C18H21N3O2S/c1-3-23-17-11-15(9-10-16(17)22-2)12-20-21-18(19)24-13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H2,19,21)
InChIKeyIJUMPWOLXKURRA-UHFFFAOYSA-N
XLogP3.68
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate
CID 168612616
benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612568
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612911
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 168612696
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930
benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168613195

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate (CID 168610950) is benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate is CCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC.
What is the InChIKey of benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is IJUMPWOLXKURRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-23-17-11-15(9-10-16(17)22-2)12-20-21-18(19)24-13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H2,19,21).
What are the key properties of benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 343.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168610950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).