benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate

C20H24BrN3O2S — CID 168612660

IUPACbenzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)c(Br)cc1OC(C)C
InChIInChI=1S/C20H24BrN3O2S/c1-4-25-18-10-16(17(21)11-19(18)26-14(2)3)12-23-24-20(22)27-13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H2,22,24)
InChIKeyBNTIFVCXDDMKCP-UHFFFAOYSA-N
MW450.40 g/mol
LogP5.22
Rot. Bonds8

About benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612660) has the molecular formula C20H24BrN3O2S and a molecular weight of 450.40 g/mol. Its IUPAC name is benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168612660
Molecular FormulaC20H24BrN3O2S
Molecular Weight450.40 g/mol
Exact Mass449.08
IUPAC Namebenzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)c(Br)cc1OC(C)C
InChIInChI=1S/C20H24BrN3O2S/c1-4-25-18-10-16(17(21)11-19(18)26-14(2)3)12-23-24-20(22)27-13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H2,22,24)
InChIKeyBNTIFVCXDDMKCP-UHFFFAOYSA-N
XLogP5.22
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.40
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612968
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613142
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168613776
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate
CID 168611269

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate (CID 168612660) is benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate is CCOc1cc(C=NN=C(N)SCc2ccccc2)c(Br)cc1OC(C)C.
What is the InChIKey of benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is BNTIFVCXDDMKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2S/c1-4-25-18-10-16(17(21)11-19(18)26-14(2)3)12-23-24-20(22)27-13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H2,22,24).
What are the key properties of benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 450.40 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).