3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C20H24N2O2S — CID 42996165

IUPAC3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESOc1ccccc1CN(CC1CCCO1)C(=S)NCc1ccccc1
InChIInChI=1S/C20H24N2O2S/c23-19-11-5-4-9-17(19)14-22(15-18-10-6-12-24-18)20(25)21-13-16-7-2-1-3-8-16/h1-5,7-9,11,18,23H,6,10,12-15H2,(H,21,25)
InChIKeyVZSOUEMNGSKCFN-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.45
Rot. Bonds6

About 3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 42996165) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID42996165
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESOc1ccccc1CN(CC1CCCO1)C(=S)NCc1ccccc1
InChIInChI=1S/C20H24N2O2S/c23-19-11-5-4-9-17(19)14-22(15-18-10-6-12-24-18)20(25)21-13-16-7-2-1-3-8-16/h1-5,7-9,11,18,23H,6,10,12-15H2,(H,21,25)
InChIKeyVZSOUEMNGSKCFN-UHFFFAOYSA-N
XLogP3.45
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxyphenyl)methyl]-3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 42996175
3-(2-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8767232
3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1375324
3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996167
N-[(2-hydroxyphenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 60520041
3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767247
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 60520005
1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 17368880
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 78798860
N-[(2-hydroxyphenyl)methyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 60520023
N-[2-[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-2-oxoethyl]-2-methylbenzamide
CID 78798898
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
CID 7027975

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 42996165) is 3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is Oc1ccccc1CN(CC1CCCO1)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VZSOUEMNGSKCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c23-19-11-5-4-9-17(19)14-22(15-18-10-6-12-24-18)20(25)21-13-16-7-2-1-3-8-16/h1-5,7-9,11,18,23H,6,10,12-15H2,(H,21,25).
What are the key properties of 3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 356.49 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 42996165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).