dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium

C16H28N3O3S+ — CID 9284108

IUPACdimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium
SMILESCOc1cc(CNC(=S)NCCC[NH+](C)C)cc(OC)c1OC
InChIInChI=1S/C16H27N3O3S/c1-19(2)8-6-7-17-16(23)18-11-12-9-13(20-3)15(22-5)14(10-12)21-4/h9-10H,6-8,11H2,1-5H3,(H2,17,18,23)/p+1
InChIKeySWLLIEOZIVFEGG-UHFFFAOYSA-O
MW342.49 g/mol
LogP0.21
Rot. Bonds9

About dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium

dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium (PubChem CID 9284108) has the molecular formula C16H28N3O3S+ and a molecular weight of 342.49 g/mol. Its IUPAC name is dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium
PubChem CID9284108
Molecular FormulaC16H28N3O3S+
Molecular Weight342.49 g/mol
Exact Mass342.18
IUPAC Namedimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium
SMILESCOc1cc(CNC(=S)NCCC[NH+](C)C)cc(OC)c1OC
InChIInChI=1S/C16H27N3O3S/c1-19(2)8-6-7-17-16(23)18-11-12-9-13(20-3)15(22-5)14(10-12)21-4/h9-10H,6-8,11H2,1-5H3,(H2,17,18,23)/p+1
InChIKeySWLLIEOZIVFEGG-UHFFFAOYSA-O
XLogP0.21
TPSA56.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium?
The IUPAC name of dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium (CID 9284108) is dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium is COc1cc(CNC(=S)NCCC[NH+](C)C)cc(OC)c1OC.
What is the InChIKey of dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium?
The InChIKey is SWLLIEOZIVFEGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27N3O3S/c1-19(2)8-6-7-17-16(23)18-11-12-9-13(20-3)15(22-5)14(10-12)21-4/h9-10H,6-8,11H2,1-5H3,(H2,17,18,23)/p+1.
What are the key properties of dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium?
dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium has a molecular weight of 342.49 g/mol, XLogP of 0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium is sourced from PubChem (CID 9284108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).