1,1-dibenzyl-3-(2-methoxyphenyl)thiourea

C22H22N2OS — CID 3583218

IUPAC1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H22N2OS/c1-25-21-15-9-8-14-20(21)23-22(26)24(16-18-10-4-2-5-11-18)17-19-12-6-3-7-13-19/h2-15H,16-17H2,1H3,(H,23,26)
InChIKeyWWGLCBCPTXHFDI-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.09
Rot. Bonds6

About 1,1-dibenzyl-3-(2-methoxyphenyl)thiourea

1,1-dibenzyl-3-(2-methoxyphenyl)thiourea (PubChem CID 3583218) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 1,1-dibenzyl-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
PubChem CID3583218
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H22N2OS/c1-25-21-15-9-8-14-20(21)23-22(26)24(16-18-10-4-2-5-11-18)17-19-12-6-3-7-13-19/h2-15H,16-17H2,1H3,(H,23,26)
InChIKeyWWGLCBCPTXHFDI-UHFFFAOYSA-N
XLogP5.09
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371018
1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
CID 23853291
1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 4110555
1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 4097114
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1149871
1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17369597
methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate
CID 46506384
1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134227
1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134277

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1,1-dibenzyl-3-(2-methoxyphenyl)thiourea (CID 3583218) is 1,1-dibenzyl-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1,1-dibenzyl-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1,1-dibenzyl-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-(2-methoxyphenyl)thiourea?
The InChIKey is WWGLCBCPTXHFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-25-21-15-9-8-14-20(21)23-22(26)24(16-18-10-4-2-5-11-18)17-19-12-6-3-7-13-19/h2-15H,16-17H2,1H3,(H,23,26).
What are the key properties of 1,1-dibenzyl-3-(2-methoxyphenyl)thiourea?
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea has a molecular weight of 362.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 3583218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).