2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium

C17H28N3O2S+ — CID 9097593

IUPAC2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium
SMILESCCOc1cc2c(cc1CNC(=S)NCC[NH+](C)C)O[C@H](C)C2
InChIInChI=1S/C17H27N3O2S/c1-5-21-15-9-13-8-12(2)22-16(13)10-14(15)11-19-17(23)18-6-7-20(3)4/h9-10,12H,5-8,11H2,1-4H3,(H2,18,19,23)/p+1/t12-/m1/s1
InChIKeyOCODSLMNNVTYLH-GFCCVEGCSA-O
MW338.50 g/mol
LogP0.52
Rot. Bonds7

About 2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium

2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium (PubChem CID 9097593) has the molecular formula C17H28N3O2S+ and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium
PubChem CID9097593
Molecular FormulaC17H28N3O2S+
Molecular Weight338.50 g/mol
Exact Mass338.19
IUPAC Name2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium
SMILESCCOc1cc2c(cc1CNC(=S)NCC[NH+](C)C)O[C@H](C)C2
InChIInChI=1S/C17H27N3O2S/c1-5-21-15-9-13-8-12(2)22-16(13)10-14(15)11-19-17(23)18-6-7-20(3)4/h9-10,12H,5-8,11H2,1-4H3,(H2,18,19,23)/p+1/t12-/m1/s1
InChIKeyOCODSLMNNVTYLH-GFCCVEGCSA-O
XLogP0.52
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium with MolForge

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Related Compounds

1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea
CID 9097608
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9097655
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]pentan-1-ol
CID 107302952
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
2-(4-bromophenyl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 9398495
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]butan-1-ol
CID 43183054
2-(3,4-dimethylphenyl)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]acetamide
CID 18198454
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119692331

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium (CID 9097593) is 2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium is CCOc1cc2c(cc1CNC(=S)NCC[NH+](C)C)O[C@H](C)C2.
What is the InChIKey of 2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium?
The InChIKey is OCODSLMNNVTYLH-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H27N3O2S/c1-5-21-15-9-13-8-12(2)22-16(13)10-14(15)11-19-17(23)18-6-7-20(3)4/h9-10,12H,5-8,11H2,1-4H3,(H2,18,19,23)/p+1/t12-/m1/s1.
What are the key properties of 2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium?
2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium has a molecular weight of 338.50 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 9097593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).