[4-(trifluoromethyl)phenyl]thiourea

C8H7F3N2S — CID 2777727

IUPAC[4-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)5-1-3-6(4-2-5)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKeyOWTDDZMFRLUBQI-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.36
Rot. Bonds1

About [4-(trifluoromethyl)phenyl]thiourea

[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 2777727) has the molecular formula C8H7F3N2S and a molecular weight of 220.22 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]thiourea
PubChem CID2777727
Molecular FormulaC8H7F3N2S
Molecular Weight220.22 g/mol
Exact Mass220.03
IUPAC Name[4-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)5-1-3-6(4-2-5)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKeyOWTDDZMFRLUBQI-UHFFFAOYSA-N
XLogP2.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-Trifluoromethylphenyl)urea
CID 25712
N-(2-Methylphenyl)thiourea
CID 2787703
Thiourea, (3-methylphenyl)-
CID 701727
Methiuron
CID 3034319
(2,4-Difluorophenyl)thiourea
CID 2734207
p-Tolylthiourea
CID 722833
4-Fluorophenylthiourea
CID 693061
N-(2,4,6-Trimethylphenyl)thiourea
CID 2731118
(3-Fluorophenyl)thiourea
CID 2734799
1,3-Bis(o-tolyl)thiourea
CID 688028
3,4-Dihydro-4,4,6-trimethyl-1-(4-methylphenyl)-2(1H)-pyrimidinethione
CID 704292
N,N'-Bis(4-methylphenyl)thiourea
CID 688021

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [4-(trifluoromethyl)phenyl]thiourea (CID 2777727) is [4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [4-(trifluoromethyl)phenyl]thiourea is NC(=S)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OWTDDZMFRLUBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2S/c9-8(10,11)5-1-3-6(4-2-5)13-7(12)14/h1-4H,(H3,12,13,14).
What are the key properties of [4-(trifluoromethyl)phenyl]thiourea?
[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 220.22 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2777727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).