methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate

C20H23FN2O2S — CID 143429119

IUPACmethyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate
SMILESCCC(C)/C(=N\c1ccc(C(=O)OC)cc1C)c1ccc(N)c(SF)c1
InChIInChI=1S/C20H23FN2O2S/c1-5-12(2)19(14-6-8-16(22)18(11-14)26-21)23-17-9-7-15(10-13(17)3)20(24)25-4/h6-12H,5,22H2,1-4H3/b23-19+
InChIKeyFABVDGYQVQUGJO-FCDQGJHFSA-N
MW374.48 g/mol
LogP5.51
Rot. Bonds6

About methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate

methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate (PubChem CID 143429119) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate
PubChem CID143429119
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Namemethyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate
SMILESCCC(C)/C(=N\c1ccc(C(=O)OC)cc1C)c1ccc(N)c(SF)c1
InChIInChI=1S/C20H23FN2O2S/c1-5-12(2)19(14-6-8-16(22)18(11-14)26-21)23-17-9-7-15(10-13(17)3)20(24)25-4/h6-12H,5,22H2,1-4H3/b23-19+
InChIKeyFABVDGYQVQUGJO-FCDQGJHFSA-N
XLogP5.51
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate with MolForge

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Related Compounds

methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
methyl 4-amino-3-(3-methylpentan-2-ylamino)benzoate
CID 82785073
methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate
CID 130385959
methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 114234207
4-amino-3-methyl-N-(3-methylpentan-2-yl)benzamide
CID 54950141
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate
CID 107752951
methyl 4-amino-3-(3,4-difluorophenyl)sulfanylbenzoate
CID 82795995
4-methylpentan-2-yl 4-amino-3-methylbenzoate
CID 61278819

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate (CID 143429119) is methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate is CCC(C)/C(=N\c1ccc(C(=O)OC)cc1C)c1ccc(N)c(SF)c1.
What is the InChIKey of methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate?
The InChIKey is FABVDGYQVQUGJO-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-5-12(2)19(14-6-8-16(22)18(11-14)26-21)23-17-9-7-15(10-13(17)3)20(24)25-4/h6-12H,5,22H2,1-4H3/b23-19+.
What are the key properties of methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate?
methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate has a molecular weight of 374.48 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-amino-3-fluorosulfanylphenyl)-2-methylbutylidene]amino]-3-methylbenzoate is sourced from PubChem (CID 143429119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).