[3,5-bis(trifluoromethyl)phenyl]thiourea

C9H6F6N2S — CID 2736183

IUPAC[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H6F6N2S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(16)18/h1-3H,(H3,16,17,18)
InChIKeyCWRWOECVPKDZIC-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.38
Rot. Bonds1

About [3,5-bis(trifluoromethyl)phenyl]thiourea

[3,5-bis(trifluoromethyl)phenyl]thiourea (PubChem CID 2736183) has the molecular formula C9H6F6N2S and a molecular weight of 288.22 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]thiourea
PubChem CID2736183
Molecular FormulaC9H6F6N2S
Molecular Weight288.22 g/mol
Exact Mass288.02
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H6F6N2S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(16)18/h1-3H,(H3,16,17,18)
InChIKeyCWRWOECVPKDZIC-UHFFFAOYSA-N
XLogP3.38
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.38
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
p-Tolylthiourea
CID 722833
1,3-Bis(3,5-bis(trifluoromethyl)phenyl)urea
CID 478241
N-(3-(Trifluoromethyl)phenyl)hydrazinecarbothioamide
CID 737504
3-(Trifluoromethyl)phenylthiourea
CID 735844
Thiourea, N-[2-(trifluoromethyl)phenyl]-
CID 737227
N-[4'-(trifluoromethyl)-4-biphenylyl]thiourea
CID 11652296
N-benzyl-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 823179
1-(Dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2731352

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]thiourea (CID 2736183) is [3,5-bis(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]thiourea is NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]thiourea?
The InChIKey is CWRWOECVPKDZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6N2S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(16)18/h1-3H,(H3,16,17,18).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]thiourea?
[3,5-bis(trifluoromethyl)phenyl]thiourea has a molecular weight of 288.22 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2736183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).