1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea

C21H26N2O3S — CID 9097655

IUPAC1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCCOc1cc2c(cc1CNC(=S)NCc1ccc(OC)cc1)O[C@H](C)C2
InChIInChI=1S/C21H26N2O3S/c1-4-25-19-10-16-9-14(2)26-20(16)11-17(19)13-23-21(27)22-12-15-5-7-18(24-3)8-6-15/h5-8,10-11,14H,4,9,12-13H2,1-3H3,(H2,22,23,27)/t14-/m1/s1
InChIKeyUGVNXLAFAGTARW-CQSZACIVSA-N
MW386.52 g/mol
LogP3.58
Rot. Bonds7

About 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea

1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9097655) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9097655
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCCOc1cc2c(cc1CNC(=S)NCc1ccc(OC)cc1)O[C@H](C)C2
InChIInChI=1S/C21H26N2O3S/c1-4-25-19-10-16-9-14(2)26-20(16)11-17(19)13-23-21(27)22-12-15-5-7-18(24-3)8-6-15/h5-8,10-11,14H,4,9,12-13H2,1-3H3,(H2,22,23,27)/t14-/m1/s1
InChIKeyUGVNXLAFAGTARW-CQSZACIVSA-N
XLogP3.58
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 18118380
2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamothioylamino]ethyl-dimethylazanium
CID 9097593
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24550255
2-(4-bromophenyl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 9398495
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 17432920
2-(3,4-dimethylphenyl)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]acetamide
CID 18198454
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111382088
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
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 9400447
4-[[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111381238
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9097655) is 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea is CCOc1cc2c(cc1CNC(=S)NCc1ccc(OC)cc1)O[C@H](C)C2.
What is the InChIKey of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is UGVNXLAFAGTARW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-25-19-10-16-9-14(2)26-20(16)11-17(19)13-23-21(27)22-12-15-5-7-18(24-3)8-6-15/h5-8,10-11,14H,4,9,12-13H2,1-3H3,(H2,22,23,27)/t14-/m1/s1.
What are the key properties of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 386.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9097655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).