1,3-diphenylthiourea

C13H12N2S — CID 700999

IUPAC1,3-diphenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
InChIKeyFCSHMCFRCYZTRQ-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.50
Rot. Bonds2

About 1,3-diphenylthiourea

1,3-diphenylthiourea (PubChem CID 700999) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 1,3-diphenylthiourea.

Molecular Properties

Compound Name1,3-diphenylthiourea
PubChem CID700999
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name1,3-diphenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
InChIKeyFCSHMCFRCYZTRQ-UHFFFAOYSA-N
XLogP3.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.50
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-diphenylthiourea?
The IUPAC name of 1,3-diphenylthiourea (CID 700999) is 1,3-diphenylthiourea.
What is the SMILES notation for 1,3-diphenylthiourea?
The canonical SMILES for 1,3-diphenylthiourea is S=C(Nc1ccccc1)Nc1ccccc1.
What is the InChIKey of 1,3-diphenylthiourea?
The InChIKey is FCSHMCFRCYZTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16).
What are the key properties of 1,3-diphenylthiourea?
1,3-diphenylthiourea has a molecular weight of 228.32 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylthiourea is sourced from PubChem (CID 700999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).