benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate

C27H30N4O4S — CID 168613084

IUPACbenzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCCOc1ccc(NC(=O)COc2ccc(C=NN=C(N)SCc3ccccc3)cc2OCC)cc1
InChIInChI=1S/C27H30N4O4S/c1-3-33-23-13-11-22(12-14-23)30-26(32)18-35-24-15-10-21(16-25(24)34-4-2)17-29-31-27(28)36-19-20-8-6-5-7-9-20/h5-17H,3-4,18-19H2,1-2H3,(H2,28,31)(H,30,32)
InChIKeyVNIPZAOYTRFZQW-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.08
Rot. Bonds12

About benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613084) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168613084
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Namebenzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCCOc1ccc(NC(=O)COc2ccc(C=NN=C(N)SCc3ccccc3)cc2OCC)cc1
InChIInChI=1S/C27H30N4O4S/c1-3-33-23-13-11-22(12-14-23)30-26(32)18-35-24-15-10-21(16-25(24)34-4-2)17-29-31-27(28)36-19-20-8-6-5-7-9-20/h5-17H,3-4,18-19H2,1-2H3,(H2,28,31)(H,30,32)
InChIKeyVNIPZAOYTRFZQW-UHFFFAOYSA-N
XLogP5.08
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]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-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611956
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612911
benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611943
benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612968
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
N-(4-ethoxyphenyl)-2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383482
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612910
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate
CID 168612616
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 168612696

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate (CID 168613084) is benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate is CCOc1ccc(NC(=O)COc2ccc(C=NN=C(N)SCc3ccccc3)cc2OCC)cc1.
What is the InChIKey of benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is VNIPZAOYTRFZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-3-33-23-13-11-22(12-14-23)30-26(32)18-35-24-15-10-21(16-25(24)34-4-2)17-29-31-27(28)36-19-20-8-6-5-7-9-20/h5-17H,3-4,18-19H2,1-2H3,(H2,28,31)(H,30,32).
What are the key properties of benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 506.63 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).