1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea

C23H32N2O2S — CID 3780789

IUPAC1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea
SMILESCCOC(CN(CCc1ccccc1)C(=S)NCCc1ccccc1)OCC
InChIInChI=1S/C23H32N2O2S/c1-3-26-22(27-4-2)19-25(18-16-21-13-9-6-10-14-21)23(28)24-17-15-20-11-7-5-8-12-20/h5-14,22H,3-4,15-19H2,1-2H3,(H,24,28)
InChIKeyBWQILJOFJADMPS-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.05
Rot. Bonds12

About 1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea

1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea (PubChem CID 3780789) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea
PubChem CID3780789
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea
SMILESCCOC(CN(CCc1ccccc1)C(=S)NCCc1ccccc1)OCC
InChIInChI=1S/C23H32N2O2S/c1-3-26-22(27-4-2)19-25(18-16-21-13-9-6-10-14-21)23(28)24-17-15-20-11-7-5-8-12-20/h5-14,22H,3-4,15-19H2,1-2H3,(H,24,28)
InChIKeyBWQILJOFJADMPS-UHFFFAOYSA-N
XLogP4.05
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea
CID 3765092
N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide
CID 90770283
1-(2,2-diethoxyethyl)-3-(4-iodophenyl)-1-(2-phenylethyl)urea
CID 3779879
1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea
CID 4687222
N-ethyl-2-[ethyl(2-phenylethylcarbamothioyl)amino]acetamide
CID 9213557
3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea
CID 3742710
dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate
CID 3379705
1-benzyl-1-(2-hydroxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18230960
1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 4135206
1,1,3-tris(2-phenylethyl)urea
CID 123287811
4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide
CID 138114228

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea?
The IUPAC name of 1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea (CID 3780789) is 1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea is CCOC(CN(CCc1ccccc1)C(=S)NCCc1ccccc1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea?
The InChIKey is BWQILJOFJADMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-3-26-22(27-4-2)19-25(18-16-21-13-9-6-10-14-21)23(28)24-17-15-20-11-7-5-8-12-20/h5-14,22H,3-4,15-19H2,1-2H3,(H,24,28).
What are the key properties of 1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea?
1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea has a molecular weight of 400.59 g/mol, XLogP of 4.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea is sourced from PubChem (CID 3780789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).