methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate

C20H22F2N2O4S — CID 160876290

IUPACmethyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(CN)c1.COC(=O)c1cc(F)cc(CNC(C)=S)c1
InChIInChI=1S/C11H12FNO2S.C9H10FNO2/c1-7(16)13-6-8-3-9(11(14)15-2)5-10(12)4-8;1-13-9(12)7-2-6(5-11)3-8(10)4-7/h3-5H,6H2,1-2H3,(H,13,16);2-4H,5,11H2,1H3
InChIKeySMKZGRKMFGECJQ-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.12
Rot. Bonds5

About methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate

methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate (PubChem CID 160876290) has the molecular formula C20H22F2N2O4S and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate
PubChem CID160876290
Molecular FormulaC20H22F2N2O4S
Molecular Weight424.47 g/mol
Exact Mass424.13
IUPAC Namemethyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(CN)c1.COC(=O)c1cc(F)cc(CNC(C)=S)c1
InChIInChI=1S/C11H12FNO2S.C9H10FNO2/c1-7(16)13-6-8-3-9(11(14)15-2)5-10(12)4-8;1-13-9(12)7-2-6(5-11)3-8(10)4-7/h3-5H,6H2,1-2H3,(H,13,16);2-4H,5,11H2,1H3
InChIKeySMKZGRKMFGECJQ-UHFFFAOYSA-N
XLogP3.12
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
methyl 3-(aminooxymethyl)-5-fluorobenzoate
CID 59478850
tert-butyl 3-(aminomethyl)-5-fluorobenzoate
CID 90281909
methyl 3,5-difluorobenzoate
CID 2775360
methyl 4-(aminomethyl)benzoate;methyl 4-[(carbamothioylamino)methyl]benzoate;hydrochloride
CID 159987936
(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate
CID 118049798
methyl 3-amino-3-ethylpentanoate;methyl 3-[[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]methyl]-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate;hydrochloride
CID 158694332
methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate
CID 118394765
(3,5-difluorophenyl)methylurea
CID 112708056
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate?
The IUPAC name of methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate (CID 160876290) is methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate is COC(=O)c1cc(F)cc(CN)c1.COC(=O)c1cc(F)cc(CNC(C)=S)c1.
What is the InChIKey of methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate?
The InChIKey is SMKZGRKMFGECJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S.C9H10FNO2/c1-7(16)13-6-8-3-9(11(14)15-2)5-10(12)4-8;1-13-9(12)7-2-6(5-11)3-8(10)4-7/h3-5H,6H2,1-2H3,(H,13,16);2-4H,5,11H2,1H3.
What are the key properties of methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate?
methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate has a molecular weight of 424.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate is sourced from PubChem (CID 160876290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).