1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea

C15H13F3N2S2 — CID 1231901

IUPAC1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)(F)Sc1ccc(NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C15H13F3N2S2/c16-15(17,18)22-13-8-6-12(7-9-13)20-14(21)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,19,20,21)
InChIKeyMGDTXWSHNLRQJC-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.79
Rot. Bonds4

About 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea

1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea (PubChem CID 1231901) has the molecular formula C15H13F3N2S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea
PubChem CID1231901
Molecular FormulaC15H13F3N2S2
Molecular Weight342.41 g/mol
Exact Mass342.05
IUPAC Name1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)(F)Sc1ccc(NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C15H13F3N2S2/c16-15(17,18)22-13-8-6-12(7-9-13)20-14(21)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,19,20,21)
InChIKeyMGDTXWSHNLRQJC-UHFFFAOYSA-N
XLogP4.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-(trifluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea (CID 1231901) is 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea is FC(F)(F)Sc1ccc(NC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is MGDTXWSHNLRQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2S2/c16-15(17,18)22-13-8-6-12(7-9-13)20-14(21)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,19,20,21).
What are the key properties of 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea?
1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 342.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 1231901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).