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

C25H26N4O3S — CID 168611943

IUPACbenzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H26N4O3S/c1-18-8-11-21(12-9-18)28-24(30)16-32-22-13-10-20(14-23(22)31-2)15-27-29-25(26)33-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H2,26,29)(H,28,30)
InChIKeyKXVJDNSRHMINSQ-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.60
Rot. Bonds9

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

benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611943) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168611943
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Namebenzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H26N4O3S/c1-18-8-11-21(12-9-18)28-24(30)16-32-22-13-10-20(14-23(22)31-2)15-27-29-25(26)33-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H2,26,29)(H,28,30)
InChIKeyKXVJDNSRHMINSQ-UHFFFAOYSA-N
XLogP4.60
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611956
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
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
2-[4-[(benzylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 110839716
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
2-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-phenoxyphenyl)acetamide
CID 110341184
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612911
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913
N-benzyl-N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160542

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate (CID 168611943) is benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate is COc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is KXVJDNSRHMINSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-18-8-11-21(12-9-18)28-24(30)16-32-22-13-10-20(14-23(22)31-2)15-27-29-25(26)33-17-19-6-4-3-5-7-19/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-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 462.58 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).