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

C16H24N2O2S — CID 9097608

IUPAC1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1cc2c(cc1OCC)C[C@@H](C)O2
InChIInChI=1S/C16H24N2O2S/c1-4-6-17-16(21)18-10-13-9-15-12(7-11(3)20-15)8-14(13)19-5-2/h8-9,11H,4-7,10H2,1-3H3,(H2,17,18,21)/t11-/m1/s1
InChIKeyYVJXUZAJZGGCRU-LLVKDONJSA-N
MW308.45 g/mol
LogP2.78
Rot. Bonds6

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

1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea (PubChem CID 9097608) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea
PubChem CID9097608
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1cc2c(cc1OCC)C[C@@H](C)O2
InChIInChI=1S/C16H24N2O2S/c1-4-6-17-16(21)18-10-13-9-15-12(7-11(3)20-15)8-14(13)19-5-2/h8-9,11H,4-7,10H2,1-3H3,(H2,17,18,21)/t11-/m1/s1
InChIKeyYVJXUZAJZGGCRU-LLVKDONJSA-N
XLogP2.78
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium
CID 9097593
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
3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111381854
(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-[(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 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea?
The IUPAC name of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea (CID 9097608) is 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea.
What is the SMILES notation for 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea?
The canonical SMILES for 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea is CCCNC(=S)NCc1cc2c(cc1OCC)C[C@@H](C)O2.
What is the InChIKey of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea?
The InChIKey is YVJXUZAJZGGCRU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-6-17-16(21)18-10-13-9-15-12(7-11(3)20-15)8-14(13)19-5-2/h8-9,11H,4-7,10H2,1-3H3,(H2,17,18,21)/t11-/m1/s1.
What are the key properties of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea?
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea has a molecular weight of 308.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-propylthiourea is sourced from PubChem (CID 9097608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).