methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate

C13H18N2O3S — CID 8775780

IUPACmethyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate
SMILESCOCC/N=C(\N)SCc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H18N2O3S/c1-17-7-6-15-13(14)19-9-10-4-3-5-11(8-10)12(16)18-2/h3-5,8H,6-7,9H2,1-2H3,(H2,14,15)
InChIKeyCFIDIRVFMVSLRY-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.67
Rot. Bonds6

About methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate

methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate (PubChem CID 8775780) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate
PubChem CID8775780
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate
SMILESCOCC/N=C(\N)SCc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H18N2O3S/c1-17-7-6-15-13(14)19-9-10-4-3-5-11(8-10)12(16)18-2/h3-5,8H,6-7,9H2,1-2H3,(H2,14,15)
InChIKeyCFIDIRVFMVSLRY-UHFFFAOYSA-N
XLogP1.67
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate
CID 8775400
methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate
CID 8775923
methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate
CID 8775881
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[(methyldiazenyl)methyl]benzoate
CID 123355935
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3710984
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
CID 79133291
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate (CID 8775780) is methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate is COCC/N=C(\N)SCc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate?
The InChIKey is CFIDIRVFMVSLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-17-7-6-15-13(14)19-9-10-4-3-5-11(8-10)12(16)18-2/h3-5,8H,6-7,9H2,1-2H3,(H2,14,15).
What are the key properties of methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate?
methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate has a molecular weight of 282.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 8775780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).