1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea

C15H13F3N2S — CID 823179

IUPAC1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C15H13F3N2S/c16-15(17,18)12-7-4-8-13(9-12)20-14(21)19-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,19,20,21)
InChIKeyXQFCQFPQTMQVIC-UHFFFAOYSA-N
MW310.34 g/mol
LogP4.19
Rot. Bonds3

About 1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea

1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 823179) has the molecular formula C15H13F3N2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID823179
Molecular FormulaC15H13F3N2S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C15H13F3N2S/c16-15(17,18)12-7-4-8-13(9-12)20-14(21)19-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,19,20,21)
InChIKeyXQFCQFPQTMQVIC-UHFFFAOYSA-N
XLogP4.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 54.19
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-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea (CID 823179) is 1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NCc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is XQFCQFPQTMQVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2S/c16-15(17,18)12-7-4-8-13(9-12)20-14(21)19-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,19,20,21).
What are the key properties of 1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea?
1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 310.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 823179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).