1,1-diphenylthiourea

C13H12N2S — CID 3034143

IUPAC1,1-diphenylthiourea
SMILESNC(=S)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H12N2S/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,14,16)
InChIKeyFPZXQVCYHDMIIA-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.07
Rot. Bonds2

About 1,1-diphenylthiourea

1,1-diphenylthiourea (PubChem CID 3034143) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 1,1-diphenylthiourea.

Molecular Properties

Compound Name1,1-diphenylthiourea
PubChem CID3034143
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name1,1-diphenylthiourea
SMILESNC(=S)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H12N2S/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,14,16)
InChIKeyFPZXQVCYHDMIIA-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 1,1-diphenylthiourea?
The IUPAC name of 1,1-diphenylthiourea (CID 3034143) is 1,1-diphenylthiourea.
What is the SMILES notation for 1,1-diphenylthiourea?
The canonical SMILES for 1,1-diphenylthiourea is NC(=S)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenylthiourea?
The InChIKey is FPZXQVCYHDMIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,14,16).
What are the key properties of 1,1-diphenylthiourea?
1,1-diphenylthiourea has a molecular weight of 228.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylthiourea is sourced from PubChem (CID 3034143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).