methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate

C19H19F2N3O4S — CID 173489431

IUPACmethyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)N=C(SC)/C(=N\c1ccc(N)c(F)c1)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C19H19F2N3O4S/c1-26-15-8-11(12(20)9-16(15)27-2)17(18(29-4)24-19(25)28-3)23-10-5-6-14(22)13(21)7-10/h5-9H,22H2,1-4H3/b23-17-,24-18?
InChIKeyHDSLFOXKIUNTIJ-YZVCTNDASA-N
MW423.44 g/mol
LogP4.21
Rot. Bonds5

About methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate

methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (PubChem CID 173489431) has the molecular formula C19H19F2N3O4S and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
PubChem CID173489431
Molecular FormulaC19H19F2N3O4S
Molecular Weight423.44 g/mol
Exact Mass423.11
IUPAC Namemethyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)N=C(SC)/C(=N\c1ccc(N)c(F)c1)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C19H19F2N3O4S/c1-26-15-8-11(12(20)9-16(15)27-2)17(18(29-4)24-19(25)28-3)23-10-5-6-14(22)13(21)7-10/h5-9H,22H2,1-4H3/b23-17-,24-18?
InChIKeyHDSLFOXKIUNTIJ-YZVCTNDASA-N
XLogP4.21
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59517392
methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate
CID 173480677
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
2-(4-fluoro-3-methoxyphenyl)guanidine
CID 114840791
5-amino-4-fluoro-2-methoxybenzamide;hydrochloride
CID 86711464
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
N-(2-aminoethyl)-2-fluoro-4,5-dimethoxybenzamide
CID 119382400
4-amino-2-fluoro-5-methoxy-N-methylbenzamide
CID 89121907
methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride
CID 117064548
4-amino-5-fluoro-2-methoxybenzamide
CID 124706175
methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate
CID 173472100
4-amino-3-fluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 81390616

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (CID 173489431) is methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is COC(=O)N=C(SC)/C(=N\c1ccc(N)c(F)c1)c1cc(OC)c(OC)cc1F.
What is the InChIKey of methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The InChIKey is HDSLFOXKIUNTIJ-YZVCTNDASA-N. The full InChI is InChI=1S/C19H19F2N3O4S/c1-26-15-8-11(12(20)9-16(15)27-2)17(18(29-4)24-19(25)28-3)23-10-5-6-14(22)13(21)7-10/h5-9H,22H2,1-4H3/b23-17-,24-18?.
What are the key properties of methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate has a molecular weight of 423.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 173489431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).