methyl 2-(carbamimidoylsulfanylmethyl)benzoate

C10H12N2O2S — CID 1474118

IUPACmethyl 2-(carbamimidoylsulfanylmethyl)benzoate
SMILES[H]/N=C(\N)SCc1ccccc1C(=O)OC
InChIInChI=1S/C10H12N2O2S/c1-14-9(13)8-5-3-2-4-7(8)6-15-10(11)12/h2-5H,6H2,1H3,(H3,11,12)
InChIKeyFGIJQAQQTPDGNT-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.60
Rot. Bonds3

About methyl 2-(carbamimidoylsulfanylmethyl)benzoate

methyl 2-(carbamimidoylsulfanylmethyl)benzoate (PubChem CID 1474118) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is methyl 2-(carbamimidoylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(carbamimidoylsulfanylmethyl)benzoate
PubChem CID1474118
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Namemethyl 2-(carbamimidoylsulfanylmethyl)benzoate
SMILES[H]/N=C(\N)SCc1ccccc1C(=O)OC
InChIInChI=1S/C10H12N2O2S/c1-14-9(13)8-5-3-2-4-7(8)6-15-10(11)12/h2-5H,6H2,1H3,(H3,11,12)
InChIKeyFGIJQAQQTPDGNT-UHFFFAOYSA-N
XLogP1.60
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(carbamimidoylsulfanylmethyl)benzoate?
The IUPAC name of methyl 2-(carbamimidoylsulfanylmethyl)benzoate (CID 1474118) is methyl 2-(carbamimidoylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 2-(carbamimidoylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 2-(carbamimidoylsulfanylmethyl)benzoate is [H]/N=C(\N)SCc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(carbamimidoylsulfanylmethyl)benzoate?
The InChIKey is FGIJQAQQTPDGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-14-9(13)8-5-3-2-4-7(8)6-15-10(11)12/h2-5H,6H2,1H3,(H3,11,12).
What are the key properties of methyl 2-(carbamimidoylsulfanylmethyl)benzoate?
methyl 2-(carbamimidoylsulfanylmethyl)benzoate has a molecular weight of 224.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(carbamimidoylsulfanylmethyl)benzoate is sourced from PubChem (CID 1474118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).