methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate

C10H11FN2O2S — CID 18323874

IUPACmethyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C10H11FN2O2S/c1-15-9(14)8-3-2-7(11)4-6(8)5-16-10(12)13/h2-4H,5H2,1H3,(H3,12,13)
InChIKeyJTRNWBFVXRPZNM-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.74
Rot. Bonds3

About methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate

methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate (PubChem CID 18323874) has the molecular formula C10H11FN2O2S and a molecular weight of 242.28 g/mol. Its IUPAC name is methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate
PubChem CID18323874
Molecular FormulaC10H11FN2O2S
Molecular Weight242.28 g/mol
Exact Mass242.05
IUPAC Namemethyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate
SMILES[H]/N=C(\N)SCc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C10H11FN2O2S/c1-15-9(14)8-3-2-7(11)4-6(8)5-16-10(12)13/h2-4H,5H2,1H3,(H3,12,13)
InChIKeyJTRNWBFVXRPZNM-UHFFFAOYSA-N
XLogP1.74
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Isocoumarin, 5d
CID 15052438
Isocoumarin, 5c
CID 15052428
Isocoumarin, 5e
CID 54592263
Methyl 2-((2-amino-4-oxo-4,5-dihydrothiazol-5-yl)methyl)benzoate
CID 4875364
Methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide
CID 2770503
Methyl 2-({[amino(imino)methyl]sulfanyl}methyl)benzoate
CID 1474118
Prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride
CID 2731991
Prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731992
Ethyl 2-(carbamimidoylsulfanylmethyl)benzoate
CID 2826299
methyl o-{[(S)-2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]methyl}benzoate
CID 175646563
[Amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
CID 137298428
Methyl 2-[(2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)methyl]benzoate
CID 137832377

Frequently Asked Questions

What is the IUPAC name of methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate?
The IUPAC name of methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate (CID 18323874) is methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate?
The canonical SMILES for methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate is [H]/N=C(\N)SCc1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate?
The InChIKey is JTRNWBFVXRPZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2S/c1-15-9(14)8-3-2-7(11)4-6(8)5-16-10(12)13/h2-4H,5H2,1H3,(H3,12,13).
What are the key properties of methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate?
methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate has a molecular weight of 242.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate is sourced from PubChem (CID 18323874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).