benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate

C24H23BrN4O3S — CID 168613022

IUPACbenzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccccc1NC(=O)COc1ccc(Br)cc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C24H23BrN4O3S/c1-31-22-10-6-5-9-20(22)28-23(30)15-32-21-12-11-19(25)13-18(21)14-27-29-24(26)33-16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H2,26,29)(H,28,30)
InChIKeyJDZOBYUKESJXPL-UHFFFAOYSA-N
MW527.44 g/mol
LogP5.06
Rot. Bonds9

About benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613022) has the molecular formula C24H23BrN4O3S and a molecular weight of 527.44 g/mol. Its IUPAC name is benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168613022
Molecular FormulaC24H23BrN4O3S
Molecular Weight527.44 g/mol
Exact Mass526.07
IUPAC Namebenzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccccc1NC(=O)COc1ccc(Br)cc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C24H23BrN4O3S/c1-31-22-10-6-5-9-20(22)28-23(30)15-32-21-12-11-19(25)13-18(21)14-27-29-24(26)33-16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H2,26,29)(H,28,30)
InChIKeyJDZOBYUKESJXPL-UHFFFAOYSA-N
XLogP5.06
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.44
LogP ≤ 55.06
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-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612910
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612968
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'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612890
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
4-bromo-N-[[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 4279816
5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 2164227
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126315510
2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 5454865

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate (CID 168613022) is benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate is COc1ccccc1NC(=O)COc1ccc(Br)cc1C=NN=C(N)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is JDZOBYUKESJXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O3S/c1-31-22-10-6-5-9-20(22)28-23(30)15-32-21-12-11-19(25)13-18(21)14-27-29-24(26)33-16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H2,26,29)(H,28,30).
What are the key properties of benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 527.44 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).