1,3-dibenzyl-1-methylthiourea

C16H18N2S — CID 3811555

IUPAC1,3-dibenzyl-1-methylthiourea
SMILESCN(Cc1ccccc1)C(=S)NCc1ccccc1
InChIInChI=1S/C16H18N2S/c1-18(13-15-10-6-3-7-11-15)16(19)17-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,17,19)
InChIKeyXNDVDGBSCFAIAY-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.19
Rot. Bonds4

About 1,3-dibenzyl-1-methylthiourea

1,3-dibenzyl-1-methylthiourea (PubChem CID 3811555) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1,3-dibenzyl-1-methylthiourea.

Molecular Properties

Compound Name1,3-dibenzyl-1-methylthiourea
PubChem CID3811555
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name1,3-dibenzyl-1-methylthiourea
SMILESCN(Cc1ccccc1)C(=S)NCc1ccccc1
InChIInChI=1S/C16H18N2S/c1-18(13-15-10-6-3-7-11-15)16(19)17-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,17,19)
InChIKeyXNDVDGBSCFAIAY-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-dibenzyl-1-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea
CID 4166728
3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
CID 8785714
3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561913
3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
CID 9054007
1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8770481
3-benzyl-1,1-diethylthiourea
CID 10922120
3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 8563809
3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea
CID 19464930
3-benzyl-1,1-bis(prop-2-enyl)thiourea
CID 19653097
N-benzylethanethioamide
CID 3598879
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
[benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate
CID 134917372

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-1-methylthiourea?
The IUPAC name of 1,3-dibenzyl-1-methylthiourea (CID 3811555) is 1,3-dibenzyl-1-methylthiourea.
What is the SMILES notation for 1,3-dibenzyl-1-methylthiourea?
The canonical SMILES for 1,3-dibenzyl-1-methylthiourea is CN(Cc1ccccc1)C(=S)NCc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-1-methylthiourea?
The InChIKey is XNDVDGBSCFAIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-18(13-15-10-6-3-7-11-15)16(19)17-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,17,19).
What are the key properties of 1,3-dibenzyl-1-methylthiourea?
1,3-dibenzyl-1-methylthiourea has a molecular weight of 270.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-1-methylthiourea is sourced from PubChem (CID 3811555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).