[4-[4-(trifluoromethyl)phenyl]phenyl]thiourea

C14H11F3N2S — CID 11652296

IUPAC[4-[4-(trifluoromethyl)phenyl]phenyl]thiourea
SMILESNC(=S)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3N2S/c15-14(16,17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)19-13(18)20/h1-8H,(H3,18,19,20)
InChIKeyVTGXCQVBAHHGLK-UHFFFAOYSA-N
MW296.32 g/mol
LogP4.03
Rot. Bonds2

About [4-[4-(trifluoromethyl)phenyl]phenyl]thiourea

[4-[4-(trifluoromethyl)phenyl]phenyl]thiourea (PubChem CID 11652296) has the molecular formula C14H11F3N2S and a molecular weight of 296.32 g/mol. Its IUPAC name is [4-[4-(trifluoromethyl)phenyl]phenyl]thiourea.

Molecular Properties

Compound Name[4-[4-(trifluoromethyl)phenyl]phenyl]thiourea
PubChem CID11652296
Molecular FormulaC14H11F3N2S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name[4-[4-(trifluoromethyl)phenyl]phenyl]thiourea
SMILESNC(=S)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3N2S/c15-14(16,17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)19-13(18)20/h1-8H,(H3,18,19,20)
InChIKeyVTGXCQVBAHHGLK-UHFFFAOYSA-N
XLogP4.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 54.03
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 [4-[4-(trifluoromethyl)phenyl]phenyl]thiourea?
The IUPAC name of [4-[4-(trifluoromethyl)phenyl]phenyl]thiourea (CID 11652296) is [4-[4-(trifluoromethyl)phenyl]phenyl]thiourea.
What is the SMILES notation for [4-[4-(trifluoromethyl)phenyl]phenyl]thiourea?
The canonical SMILES for [4-[4-(trifluoromethyl)phenyl]phenyl]thiourea is NC(=S)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[4-(trifluoromethyl)phenyl]phenyl]thiourea?
The InChIKey is VTGXCQVBAHHGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2S/c15-14(16,17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)19-13(18)20/h1-8H,(H3,18,19,20).
What are the key properties of [4-[4-(trifluoromethyl)phenyl]phenyl]thiourea?
[4-[4-(trifluoromethyl)phenyl]phenyl]thiourea has a molecular weight of 296.32 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethyl)phenyl]phenyl]thiourea is sourced from PubChem (CID 11652296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).