methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate

C18H26N2O5S — CID 8767975

IUPACmethyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate
SMILESCOC(=O)CCCCCNC(=S)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C18H26N2O5S/c1-23-15-9-8-13(11-14(15)17(22)25-3)12-20-18(26)19-10-6-4-5-7-16(21)24-2/h8-9,11H,4-7,10,12H2,1-3H3,(H2,19,20,26)
InChIKeyJVQZOPRIKSSINO-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.18
Rot. Bonds10

About methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate

methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate (PubChem CID 8767975) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate
PubChem CID8767975
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Namemethyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate
SMILESCOC(=O)CCCCCNC(=S)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C18H26N2O5S/c1-23-15-9-8-13(11-14(15)17(22)25-3)12-20-18(26)19-10-6-4-5-7-16(21)24-2/h8-9,11H,4-7,10,12H2,1-3H3,(H2,19,20,26)
InChIKeyJVQZOPRIKSSINO-UHFFFAOYSA-N
XLogP2.18
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111162082
methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate
CID 9053745
methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
CID 146076174
methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate
CID 9053736
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
methyl 5-[(2-ethylbutanoylamino)methyl]-2-methoxybenzoate
CID 78781017
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate
CID 27819912
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate (CID 8767975) is methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate is COC(=O)CCCCCNC(=S)NCc1ccc(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate?
The InChIKey is JVQZOPRIKSSINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-23-15-9-8-13(11-14(15)17(22)25-3)12-20-18(26)19-10-6-4-5-7-16(21)24-2/h8-9,11H,4-7,10,12H2,1-3H3,(H2,19,20,26).
What are the key properties of methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate?
methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate has a molecular weight of 382.48 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate is sourced from PubChem (CID 8767975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).