methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate

C10H12N2O3S — CID 7303583

IUPACmethyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate
SMILES[H]/N=C(\N)SCc1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C10H12N2O3S/c1-15-9(14)7-4-6(2-3-8(7)13)5-16-10(11)12/h2-4,13H,5H2,1H3,(H3,11,12)
InChIKeyFTJNCZMVDLAPDH-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.31
Rot. Bonds3

About methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate

methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate (PubChem CID 7303583) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate
PubChem CID7303583
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Namemethyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate
SMILES[H]/N=C(\N)SCc1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C10H12N2O3S/c1-15-9(14)7-4-6(2-3-8(7)13)5-16-10(11)12/h2-4,13H,5H2,1H3,(H3,11,12)
InChIKeyFTJNCZMVDLAPDH-UHFFFAOYSA-N
XLogP1.31
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.31
H-Bond Donors ≤ 53
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

ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide
CID 67545365
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
1-carbamimidoylguanidine;methyl 2-hydroxybenzoate
CID 176546663
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
benzyl carbamimidothioate;hydron;iodide
CID 174804173
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222
(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
CID 134117528
[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate
CID 97179643

Frequently Asked Questions

What is the IUPAC name of methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate?
The IUPAC name of methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate (CID 7303583) is methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate?
The canonical SMILES for methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate is [H]/N=C(\N)SCc1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate?
The InChIKey is FTJNCZMVDLAPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-15-9(14)7-4-6(2-3-8(7)13)5-16-10(11)12/h2-4,13H,5H2,1H3,(H3,11,12).
What are the key properties of methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate?
methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate has a molecular weight of 240.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate is sourced from PubChem (CID 7303583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).