benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate

C25H26N4O4S — CID 168611956

IUPACbenzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(NC(=O)COc2ccc(C=NN=C(N)SCc3ccccc3)cc2OC)cc1
InChIInChI=1S/C25H26N4O4S/c1-31-21-11-9-20(10-12-21)28-24(30)16-33-22-13-8-19(14-23(22)32-2)15-27-29-25(26)34-17-18-6-4-3-5-7-18/h3-15H,16-17H2,1-2H3,(H2,26,29)(H,28,30)
InChIKeyUWNJENZTMBUPAG-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.30
Rot. Bonds10

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

benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611956) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168611956
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Namebenzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(NC(=O)COc2ccc(C=NN=C(N)SCc3ccccc3)cc2OC)cc1
InChIInChI=1S/C25H26N4O4S/c1-31-21-11-9-20(10-12-21)28-24(30)16-33-22-13-8-19(14-23(22)32-2)15-27-29-25(26)34-17-18-6-4-3-5-7-18/h3-15H,16-17H2,1-2H3,(H2,26,29)(H,28,30)
InChIKeyUWNJENZTMBUPAG-UHFFFAOYSA-N
XLogP4.30
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.30
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'}

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Related Compounds

benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611943
benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613084
benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612910
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
2-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-phenoxyphenyl)acetamide
CID 110341184
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612911
methyl 3-[2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]ethoxy]benzoate
CID 168612803
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 168534931
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate (CID 168611956) is benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate is COc1ccc(NC(=O)COc2ccc(C=NN=C(N)SCc3ccccc3)cc2OC)cc1.
What is the InChIKey of benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is UWNJENZTMBUPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-31-21-11-9-20(10-12-21)28-24(30)16-33-22-13-8-19(14-23(22)32-2)15-27-29-25(26)34-17-18-6-4-3-5-7-18/h3-15H,16-17H2,1-2H3,(H2,26,29)(H,28,30).
What are the key properties of benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 478.57 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).