3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea

C20H22N2OS — CID 8563809

IUPAC3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
SMILESCCc1oc2ccccc2c1CN(C)C(=S)NCc1ccccc1
InChIInChI=1S/C20H22N2OS/c1-3-18-17(16-11-7-8-12-19(16)23-18)14-22(2)20(24)21-13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,21,24)
InChIKeyQNLGEJNXIMFAFQ-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.50
Rot. Bonds5

About 3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea

3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea (PubChem CID 8563809) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
PubChem CID8563809
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
SMILESCCc1oc2ccccc2c1CN(C)C(=S)NCc1ccccc1
InChIInChI=1S/C20H22N2OS/c1-3-18-17(16-11-7-8-12-19(16)23-18)14-22(2)20(24)21-13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,21,24)
InChIKeyQNLGEJNXIMFAFQ-UHFFFAOYSA-N
XLogP4.50
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea 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

1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea
CID 8563844
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8563848
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-3-phenylpropanamide
CID 55428710
1,3-dibenzyl-1-methylthiourea
CID 3811555
3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 9241500
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119694657
3-amino-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylpropanamide;hydrochloride
CID 119273988
3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 8563878
2-(cyclopropylmethylamino)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylacetamide;hydrochloride
CID 119694665
N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
CID 43665972
3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
CID 8785714
(2S)-2-amino-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N,4-dimethylpentanamide
CID 119694692

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea (CID 8563809) is 3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea is CCc1oc2ccccc2c1CN(C)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
The InChIKey is QNLGEJNXIMFAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-3-18-17(16-11-7-8-12-19(16)23-18)14-22(2)20(24)21-13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,21,24).
What are the key properties of 3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea has a molecular weight of 338.48 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 8563809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).