methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate

C13H18N2O2S — CID 8775400

IUPACmethyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate
SMILESCCC/N=C(\N)SCc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H18N2O2S/c1-3-7-15-13(14)18-9-10-5-4-6-11(8-10)12(16)17-2/h4-6,8H,3,7,9H2,1-2H3,(H2,14,15)
InChIKeyZMYFPGRRYPUEPZ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate

methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate (PubChem CID 8775400) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate
PubChem CID8775400
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate
SMILESCCC/N=C(\N)SCc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H18N2O2S/c1-3-7-15-13(14)18-9-10-5-4-6-11(8-10)12(16)17-2/h4-6,8H,3,7,9H2,1-2H3,(H2,14,15)
InChIKeyZMYFPGRRYPUEPZ-UHFFFAOYSA-N
XLogP2.43
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
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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Related Compounds

methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate
CID 8775780
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-propylbenzoate
CID 12861009
methyl 3-(2-aminoethyl)benzoate
CID 10511548
[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3710984
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
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
ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
CID 79133291

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate (CID 8775400) is methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate is CCC/N=C(\N)SCc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate?
The InChIKey is ZMYFPGRRYPUEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-7-15-13(14)18-9-10-5-4-6-11(8-10)12(16)17-2/h4-6,8H,3,7,9H2,1-2H3,(H2,14,15).
What are the key properties of methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate?
methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate has a molecular weight of 266.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 8775400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).