benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

C24H25N3O3S — CID 168612259

IUPACbenzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1cccc(COc2c(C=NN=C(N)SCc3ccccc3)cccc2OC)c1
InChIInChI=1S/C24H25N3O3S/c1-28-21-12-6-10-19(14-21)16-30-23-20(11-7-13-22(23)29-2)15-26-27-24(25)31-17-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H2,25,27)
InChIKeyWYBKDZQIFNFSLD-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.86
Rot. Bonds9

About benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612259) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168612259
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Namebenzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1cccc(COc2c(C=NN=C(N)SCc3ccccc3)cccc2OC)c1
InChIInChI=1S/C24H25N3O3S/c1-28-21-12-6-10-19(14-21)16-30-23-20(11-7-13-22(23)29-2)15-26-27-24(25)31-17-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H2,25,27)
InChIKeyWYBKDZQIFNFSLD-UHFFFAOYSA-N
XLogP4.86
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.86
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'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612866
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168613390
2-[(E)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110340285
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613258
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613638

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (CID 168612259) is benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is COc1cccc(COc2c(C=NN=C(N)SCc3ccccc3)cccc2OC)c1.
What is the InChIKey of benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is WYBKDZQIFNFSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-28-21-12-6-10-19(14-21)16-30-23-20(11-7-13-22(23)29-2)15-26-27-24(25)31-17-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H2,25,27).
What are the key properties of benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 435.55 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).