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

C22H22N2S — CID 8619937

IUPAC1,1-dibenzyl-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H22N2S/c1-18-10-8-9-15-21(18)23-22(25)24(16-19-11-4-2-5-12-19)17-20-13-6-3-7-14-20/h2-15H,16-17H2,1H3,(H,23,25)
InChIKeyFPVFBPVSPMUJLJ-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.39
Rot. Bonds5

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

1,1-dibenzyl-3-(2-methylphenyl)thiourea (PubChem CID 8619937) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 1,1-dibenzyl-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1,1-dibenzyl-3-(2-methylphenyl)thiourea
PubChem CID8619937
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Name1,1-dibenzyl-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H22N2S/c1-18-10-8-9-15-21(18)23-22(25)24(16-19-11-4-2-5-12-19)17-20-13-6-3-7-14-20/h2-15H,16-17H2,1H3,(H,23,25)
InChIKeyFPVFBPVSPMUJLJ-UHFFFAOYSA-N
XLogP5.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
CID 4246214
1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 8616181
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 17388192
1,1-dibutyl-3-(2-methylphenyl)thiourea
CID 19653127
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 3320668
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea
CID 19631339
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate
CID 46506384
1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
CID 23853291
2-N,2-N-dibenzyl-1-N-(2-methylphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 19133723
4-N-benzyl-4-N-methyl-1-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109047105

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-(2-methylphenyl)thiourea?
The IUPAC name of 1,1-dibenzyl-3-(2-methylphenyl)thiourea (CID 8619937) is 1,1-dibenzyl-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1,1-dibenzyl-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1,1-dibenzyl-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-(2-methylphenyl)thiourea?
The InChIKey is FPVFBPVSPMUJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c1-18-10-8-9-15-21(18)23-22(25)24(16-19-11-4-2-5-12-19)17-20-13-6-3-7-14-20/h2-15H,16-17H2,1H3,(H,23,25).
What are the key properties of 1,1-dibenzyl-3-(2-methylphenyl)thiourea?
1,1-dibenzyl-3-(2-methylphenyl)thiourea has a molecular weight of 346.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 8619937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).