1,3-dibenzylthiourea

C15H16N2S — CID 838375

IUPAC1,3-dibenzylthiourea
SMILESS=C(NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C15H16N2S/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)
InChIKeyLQZPSWMMTICWHD-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.85
Rot. Bonds4

About 1,3-dibenzylthiourea

1,3-dibenzylthiourea (PubChem CID 838375) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1,3-dibenzylthiourea.

Molecular Properties

Compound Name1,3-dibenzylthiourea
PubChem CID838375
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name1,3-dibenzylthiourea
SMILESS=C(NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C15H16N2S/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)
InChIKeyLQZPSWMMTICWHD-UHFFFAOYSA-N
XLogP2.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzylthiourea?
The IUPAC name of 1,3-dibenzylthiourea (CID 838375) is 1,3-dibenzylthiourea.
What is the SMILES notation for 1,3-dibenzylthiourea?
The canonical SMILES for 1,3-dibenzylthiourea is S=C(NCc1ccccc1)NCc1ccccc1.
What is the InChIKey of 1,3-dibenzylthiourea?
The InChIKey is LQZPSWMMTICWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18).
What are the key properties of 1,3-dibenzylthiourea?
1,3-dibenzylthiourea has a molecular weight of 256.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzylthiourea is sourced from PubChem (CID 838375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).