benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate

C26H24N4O2S — CID 168612770

IUPACbenzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1COc1ccc2cccnc2c1
InChIInChI=1S/C26H24N4O2S/c1-31-25-12-9-20(16-29-30-26(27)33-18-19-6-3-2-4-7-19)14-22(25)17-32-23-11-10-21-8-5-13-28-24(21)15-23/h2-16H,17-18H2,1H3,(H2,27,30)
InChIKeyXIVXALFLYBWYSW-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.40
Rot. Bonds8

About benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612770) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168612770
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Namebenzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1COc1ccc2cccnc2c1
InChIInChI=1S/C26H24N4O2S/c1-31-25-12-9-20(16-29-30-26(27)33-18-19-6-3-2-4-7-19)14-22(25)17-32-23-11-10-21-8-5-13-28-24(21)15-23/h2-16H,17-18H2,1H3,(H2,27,30)
InChIKeyXIVXALFLYBWYSW-UHFFFAOYSA-N
XLogP5.40
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
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-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611922
benzyl N'-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611953
benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168613195
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612034
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612358
benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612049
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate (CID 168612770) is benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate is COc1ccc(C=NN=C(N)SCc2ccccc2)cc1COc1ccc2cccnc2c1.
What is the InChIKey of benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is XIVXALFLYBWYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-31-25-12-9-20(16-29-30-26(27)33-18-19-6-3-2-4-7-19)14-22(25)17-32-23-11-10-21-8-5-13-28-24(21)15-23/h2-16H,17-18H2,1H3,(H2,27,30).
What are the key properties of benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 456.57 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).