methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate

C17H18FN3O2S — CID 171131364

IUPACmethyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SC)ccc1OCc1ccccc1F
InChIInChI=1S/C17H18FN3O2S/c1-22-16-9-12(10-20-21-17(19)24-2)7-8-15(16)23-11-13-5-3-4-6-14(13)18/h3-10H,11H2,1-2H3,(H2,19,21)
InChIKeyBLOBNXHDTOHMJF-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.42
Rot. Bonds6

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

methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate (PubChem CID 171131364) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
PubChem CID171131364
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Namemethyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SC)ccc1OCc1ccccc1F
InChIInChI=1S/C17H18FN3O2S/c1-22-16-9-12(10-20-21-17(19)24-2)7-8-15(16)23-11-13-5-3-4-6-14(13)18/h3-10H,11H2,1-2H3,(H2,19,21)
InChIKeyBLOBNXHDTOHMJF-UHFFFAOYSA-N
XLogP3.42
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.42
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-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 110510323
methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
CID 172988173
[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 7698046
[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 5426340
1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)methanimine
CID 1018502
2-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110339029
2-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592710
N-(3,4-dichlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 3388817
methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
CID 135412245
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4258578
2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576564

Frequently Asked Questions

What is the IUPAC name of methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate (CID 171131364) is methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate is COc1cc(C=NN=C(N)SC)ccc1OCc1ccccc1F.
What is the InChIKey of methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The InChIKey is BLOBNXHDTOHMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-22-16-9-12(10-20-21-17(19)24-2)7-8-15(16)23-11-13-5-3-4-6-14(13)18/h3-10H,11H2,1-2H3,(H2,19,21).
What are the key properties of methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate has a molecular weight of 347.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 171131364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).