1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C18H24N2O2S — CID 8563848

IUPAC1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCc1oc2ccccc2c1CN(C)C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C18H24N2O2S/c1-3-16-15(14-8-4-5-9-17(14)22-16)12-20(2)18(23)19-11-13-7-6-10-21-13/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeySUMOEUGYHFPLMM-ZDUSSCGKSA-N
MW332.47 g/mol
LogP3.48
Rot. Bonds5

About 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8563848) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8563848
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCc1oc2ccccc2c1CN(C)C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C18H24N2O2S/c1-3-16-15(14-8-4-5-9-17(14)22-16)12-20(2)18(23)19-11-13-7-6-10-21-13/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeySUMOEUGYHFPLMM-ZDUSSCGKSA-N
XLogP3.48
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 8563809
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8786019
1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea
CID 16554021
2-(cyclopropylmethylamino)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylacetamide;hydrochloride
CID 119694665
3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 9241500
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9054038
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19456198
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119694657
1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 97313125
1-(2-ethyl-1-benzofuran-3-yl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 65156552
3-amino-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylpropanamide;hydrochloride
CID 119273988

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8563848) is 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CCc1oc2ccccc2c1CN(C)C(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is SUMOEUGYHFPLMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-3-16-15(14-8-4-5-9-17(14)22-16)12-20(2)18(23)19-11-13-7-6-10-21-13/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,23)/t13-/m0/s1.
What are the key properties of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 332.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8563848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).