1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea

C20H26N2O2S — CID 18274497

IUPAC1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOCCN(Cc1ccccc1)C(=S)NCCc1ccc(OC)cc1
InChIInChI=1S/C20H26N2O2S/c1-23-15-14-22(16-18-6-4-3-5-7-18)20(25)21-13-12-17-8-10-19(24-2)11-9-17/h3-11H,12-16H2,1-2H3,(H,21,25)
InChIKeyXUSIMDKLOHTGHA-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.26
Rot. Bonds9

About 1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea

1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 18274497) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
PubChem CID18274497
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOCCN(Cc1ccccc1)C(=S)NCCc1ccc(OC)cc1
InChIInChI=1S/C20H26N2O2S/c1-23-15-14-22(16-18-6-4-3-5-7-18)20(25)21-13-12-17-8-10-19(24-2)11-9-17/h3-11H,12-16H2,1-2H3,(H,21,25)
InChIKeyXUSIMDKLOHTGHA-UHFFFAOYSA-N
XLogP3.26
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.26
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

1-benzyl-1-(2-hydroxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18230960
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
1-ethyl-1-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)urea
CID 71889703
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1137517
N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide
CID 11118984
1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3294970
N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
CID 18891957
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
CID 122204874
3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea
CID 7944636
1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
CID 2521922
1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea
CID 7967857

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea (CID 18274497) is 1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea is COCCN(Cc1ccccc1)C(=S)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is XUSIMDKLOHTGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-23-15-14-22(16-18-6-4-3-5-7-18)20(25)21-13-12-17-8-10-19(24-2)11-9-17/h3-11H,12-16H2,1-2H3,(H,21,25).
What are the key properties of 1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 358.51 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 18274497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).