benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate

C26H28N4O3S — CID 168612911

IUPACbenzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C26H28N4O3S/c1-2-32-24-15-22(17-29-30-26(27)34-19-21-11-7-4-8-12-21)13-14-23(24)33-18-25(31)28-16-20-9-5-3-6-10-20/h3-15,17H,2,16,18-19H2,1H3,(H2,27,30)(H,28,31)
InChIKeyHRYBYDKIOZYOIT-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.36
Rot. Bonds11

About benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate (PubChem CID 168612911) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
PubChem CID168612911
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Namebenzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C26H28N4O3S/c1-2-32-24-15-22(17-29-30-26(27)34-19-21-11-7-4-8-12-21)13-14-23(24)33-18-25(31)28-16-20-9-5-3-6-10-20/h3-15,17H,2,16,18-19H2,1H3,(H2,27,30)(H,28,31)
InChIKeyHRYBYDKIOZYOIT-UHFFFAOYSA-N
XLogP4.36
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.36
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'-[[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-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691
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
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
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 168612696
benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612968
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate (CID 168612911) is benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate is CCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)NCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate?
The InChIKey is HRYBYDKIOZYOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-2-32-24-15-22(17-29-30-26(27)34-19-21-11-7-4-8-12-21)13-14-23(24)33-18-25(31)28-16-20-9-5-3-6-10-20/h3-15,17H,2,16,18-19H2,1H3,(H2,27,30)(H,28,31).
What are the key properties of benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate has a molecular weight of 476.60 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).