ethyl 3-(carbamimidoylsulfanylmethyl)benzoate

C11H14N2O2S — CID 2731990

IUPACethyl 3-(carbamimidoylsulfanylmethyl)benzoate
SMILES[H]/N=C(\N)SCc1cccc(C(=O)OCC)c1
InChIInChI=1S/C11H14N2O2S/c1-2-15-10(14)9-5-3-4-8(6-9)7-16-11(12)13/h3-6H,2,7H2,1H3,(H3,12,13)
InChIKeyCGHDETYNZVLVTG-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.99
Rot. Bonds4

About ethyl 3-(carbamimidoylsulfanylmethyl)benzoate

ethyl 3-(carbamimidoylsulfanylmethyl)benzoate (PubChem CID 2731990) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl 3-(carbamimidoylsulfanylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(carbamimidoylsulfanylmethyl)benzoate
PubChem CID2731990
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Nameethyl 3-(carbamimidoylsulfanylmethyl)benzoate
SMILES[H]/N=C(\N)SCc1cccc(C(=O)OCC)c1
InChIInChI=1S/C11H14N2O2S/c1-2-15-10(14)9-5-3-4-8(6-9)7-16-11(12)13/h3-6H,2,7H2,1H3,(H3,12,13)
InChIKeyCGHDETYNZVLVTG-UHFFFAOYSA-N
XLogP1.99
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.99
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'}

Analyze ethyl 3-(carbamimidoylsulfanylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3710984
diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide
CID 67545365
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
ethyl 3-(aminomethyl)benzoate
CID 15079215
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate
CID 10038677
ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate
CID 82531263
(3-pent-2-ynylphenyl)methyl carbamimidothioate
CID 91399687
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
benzyl carbamimidothioate;hydron;iodide
CID 174804173
methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate
CID 8775400
ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate
CID 58610580

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(carbamimidoylsulfanylmethyl)benzoate?
The IUPAC name of ethyl 3-(carbamimidoylsulfanylmethyl)benzoate (CID 2731990) is ethyl 3-(carbamimidoylsulfanylmethyl)benzoate.
What is the SMILES notation for ethyl 3-(carbamimidoylsulfanylmethyl)benzoate?
The canonical SMILES for ethyl 3-(carbamimidoylsulfanylmethyl)benzoate is [H]/N=C(\N)SCc1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-(carbamimidoylsulfanylmethyl)benzoate?
The InChIKey is CGHDETYNZVLVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-2-15-10(14)9-5-3-4-8(6-9)7-16-11(12)13/h3-6H,2,7H2,1H3,(H3,12,13).
What are the key properties of ethyl 3-(carbamimidoylsulfanylmethyl)benzoate?
ethyl 3-(carbamimidoylsulfanylmethyl)benzoate has a molecular weight of 238.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(carbamimidoylsulfanylmethyl)benzoate is sourced from PubChem (CID 2731990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).