3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C21H25FN2O2S — CID 4189835

IUPAC3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccc(F)c2)CC2CCCO2)cc1
InChIInChI=1S/C21H25FN2O2S/c1-2-25-19-10-8-18(9-11-19)23-21(27)24(15-20-7-4-12-26-20)14-16-5-3-6-17(22)13-16/h3,5-6,8-11,13,20H,2,4,7,12,14-15H2,1H3,(H,23,27)
InChIKeyDAZWNNDLZVRHMT-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.60
Rot. Bonds7

About 3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 4189835) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID4189835
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccc(F)c2)CC2CCCO2)cc1
InChIInChI=1S/C21H25FN2O2S/c1-2-25-19-10-8-18(9-11-19)23-21(27)24(15-20-7-4-12-26-20)14-16-5-3-6-17(22)13-16/h3,5-6,8-11,13,20H,2,4,7,12,14-15H2,1H3,(H,23,27)
InChIKeyDAZWNNDLZVRHMT-UHFFFAOYSA-N
XLogP4.60
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.60
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-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 49313637
3-(4-ethoxyphenyl)-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3276529
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
CID 28947634
1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4613982
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 5045871
3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988241
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169356
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3170371
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 45199675
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
N-[(3-fluorophenyl)methyl]-2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 94348968

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 4189835) is 3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is CCOc1ccc(NC(=S)N(Cc2cccc(F)c2)CC2CCCO2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is DAZWNNDLZVRHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-2-25-19-10-8-18(9-11-19)23-21(27)24(15-20-7-4-12-26-20)14-16-5-3-6-17(22)13-16/h3,5-6,8-11,13,20H,2,4,7,12,14-15H2,1H3,(H,23,27).
What are the key properties of 3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 388.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4189835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).