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

C15H22N2O2S — CID 8775923

IUPACmethyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS/C(N)=N/CCC(C)C)c1
InChIInChI=1S/C15H22N2O2S/c1-11(2)7-8-17-15(16)20-10-12-5-4-6-13(9-12)14(18)19-3/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17)
InChIKeyUTIUGXSUNAPTNS-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.07
Rot. Bonds6

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

methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate (PubChem CID 8775923) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate
PubChem CID8775923
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Namemethyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS/C(N)=N/CCC(C)C)c1
InChIInChI=1S/C15H22N2O2S/c1-11(2)7-8-17-15(16)20-10-12-5-4-6-13(9-12)14(18)19-3/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17)
InChIKeyUTIUGXSUNAPTNS-UHFFFAOYSA-N
XLogP3.07
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.07
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'-propylcarbamimidoyl)sulfanylmethyl]benzoate
CID 8775400
methyl 3-[[N'-(2-methoxyethyl)carbamimidoyl]sulfanylmethyl]benzoate
CID 8775780
methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate
CID 8775881
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
methyl 3-[(4-methylpentanoylamino)methyl]benzoate
CID 144669400
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
CID 79133291
methyl 3-[(methyldiazenyl)methyl]benzoate
CID 123355935
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 79143786
[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3710984

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate (CID 8775923) is methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CS/C(N)=N/CCC(C)C)c1.
What is the InChIKey of methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate?
The InChIKey is UTIUGXSUNAPTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11(2)7-8-17-15(16)20-10-12-5-4-6-13(9-12)14(18)19-3/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17).
What are the key properties of methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate?
methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate has a molecular weight of 294.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-(3-methylbutyl)carbamimidoyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 8775923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).