benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate

C25H25BrN4O3S — CID 168612968

IUPACbenzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)c(Br)cc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H25BrN4O3S/c1-2-32-22-13-19(15-28-30-25(27)34-17-18-9-5-3-6-10-18)21(26)14-23(22)33-16-24(31)29-20-11-7-4-8-12-20/h3-15H,2,16-17H2,1H3,(H2,27,30)(H,29,31)
InChIKeyDPKBNPPVENVATO-UHFFFAOYSA-N
MW541.47 g/mol
LogP5.45
Rot. Bonds10

About benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate (PubChem CID 168612968) has the molecular formula C25H25BrN4O3S and a molecular weight of 541.47 g/mol. Its IUPAC name is benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate
PubChem CID168612968
Molecular FormulaC25H25BrN4O3S
Molecular Weight541.47 g/mol
Exact Mass540.08
IUPAC Namebenzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)c(Br)cc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H25BrN4O3S/c1-2-32-22-13-19(15-28-30-25(27)34-17-18-9-5-3-6-10-18)21(26)14-23(22)33-16-24(31)29-20-11-7-4-8-12-20/h3-15H,2,16-17H2,1H3,(H2,27,30)(H,29,31)
InChIKeyDPKBNPPVENVATO-UHFFFAOYSA-N
XLogP5.45
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.45
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-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613084
benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612660
2-[5-bromo-2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-N-phenylacetamide
CID 19617616
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612911
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613022
benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611943
benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611956
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043
2-[5-bromo-4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 57365578
N-benzyl-2-[5-bromo-2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383375

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate (CID 168612968) is benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate is CCOc1cc(C=NN=C(N)SCc2ccccc2)c(Br)cc1OCC(=O)Nc1ccccc1.
What is the InChIKey of benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate?
The InChIKey is DPKBNPPVENVATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3S/c1-2-32-22-13-19(15-28-30-25(27)34-17-18-9-5-3-6-10-18)21(26)14-23(22)33-16-24(31)29-20-11-7-4-8-12-20/h3-15H,2,16-17H2,1H3,(H2,27,30)(H,29,31).
What are the key properties of benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate has a molecular weight of 541.47 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).