ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate

C12H16N2O3S — CID 10038677

IUPACethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate
SMILES[H]/N=C(\N)SCc1cccc(OC)c1C(=O)OCC
InChIInChI=1S/C12H16N2O3S/c1-3-17-11(15)10-8(7-18-12(13)14)5-4-6-9(10)16-2/h4-6H,3,7H2,1-2H3,(H3,13,14)
InChIKeyGLDYZPVXWYITFB-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.00
Rot. Bonds5

About ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate

ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate (PubChem CID 10038677) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate
PubChem CID10038677
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate
SMILES[H]/N=C(\N)SCc1cccc(OC)c1C(=O)OCC
InChIInChI=1S/C12H16N2O3S/c1-3-17-11(15)10-8(7-18-12(13)14)5-4-6-9(10)16-2/h4-6H,3,7H2,1-2H3,(H3,13,14)
InChIKeyGLDYZPVXWYITFB-UHFFFAOYSA-N
XLogP2.00
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide
CID 67545365
ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
ethyl 2-(benzoyloxymethyl)-6-methoxybenzoate
CID 46735271
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
CID 4589750
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
ethyl 3-methoxy-2-propanoylbenzoate
CID 134642585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate?
The IUPAC name of ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate (CID 10038677) is ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate.
What is the SMILES notation for ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate?
The canonical SMILES for ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate is [H]/N=C(\N)SCc1cccc(OC)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate?
The InChIKey is GLDYZPVXWYITFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-17-11(15)10-8(7-18-12(13)14)5-4-6-9(10)16-2/h4-6H,3,7H2,1-2H3,(H3,13,14).
What are the key properties of ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate?
ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate has a molecular weight of 268.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate is sourced from PubChem (CID 10038677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).