methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate

C17H17Cl2N3O2S — CID 110510323

IUPACmethyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(/C=N\N=C(/N)SC)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N3O2S/c1-23-16-7-11(9-21-22-17(20)25-2)3-6-15(16)24-10-12-4-5-13(18)8-14(12)19/h3-9H,10H2,1-2H3,(H2,20,22)/b21-9-
InChIKeyUONDYSDFZQTOMS-NKVSQWTQSA-N
MW398.32 g/mol
LogP4.59
Rot. Bonds6

About methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate

methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate (PubChem CID 110510323) has the molecular formula C17H17Cl2N3O2S and a molecular weight of 398.32 g/mol. Its IUPAC name is methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
PubChem CID110510323
Molecular FormulaC17H17Cl2N3O2S
Molecular Weight398.32 g/mol
Exact Mass397.04
IUPAC Namemethyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(/C=N\N=C(/N)SC)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N3O2S/c1-23-16-7-11(9-21-22-17(20)25-2)3-6-15(16)24-10-12-4-5-13(18)8-14(12)19/h3-9H,10H2,1-2H3,(H2,20,22)/b21-9-
InChIKeyUONDYSDFZQTOMS-NKVSQWTQSA-N
XLogP4.59
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.59
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

methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 171131364
[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazine
CID 78678912
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]guanidine
CID 168592322
methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
CID 172988173
[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 6894192
4-chloro-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110506064
2-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592710
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110338414
(E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-piperidin-1-ylmethanimine
CID 6902506
1-(2,6-dichlorophenyl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 19059944
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxyaniline
CID 110508899
3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 94851424

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate (CID 110510323) is methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate is COc1cc(/C=N\N=C(/N)SC)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The InChIKey is UONDYSDFZQTOMS-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S/c1-23-16-7-11(9-21-22-17(20)25-2)3-6-15(16)24-10-12-4-5-13(18)8-14(12)19/h3-9H,10H2,1-2H3,(H2,20,22)/b21-9-.
What are the key properties of methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate has a molecular weight of 398.32 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 110510323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).