1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea

C12H15F3N2S — CID 2319043

IUPAC1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2S/c1-11(2,3)17-10(18)16-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3,(H2,16,17,18)
InChIKeyCKGKBGDOTXJTGG-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.79
Rot. Bonds1

About 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea

1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2319043) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2319043
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2S/c1-11(2,3)17-10(18)16-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3,(H2,16,17,18)
InChIKeyCKGKBGDOTXJTGG-UHFFFAOYSA-N
XLogP3.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.79
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

Fluometuron
CID 16562
(3-Trifluoromethylphenyl)urea
CID 25712
N-(2-Methylphenyl)thiourea
CID 2787703
Desmethylfluometuron
CID 98771
Thiourea, (3-methylphenyl)-
CID 701727
3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
Methiuron
CID 3034319
p-Tolylthiourea
CID 722833
1-Phenyl-3-(3-(trifluoromethyl)phenyl)urea
CID 265996
1-(4-Tert.-butylphenyl)-2-thiourea
CID 2765754
1,3-Bis(o-tolyl)thiourea
CID 688028
3,4-Dihydro-4,4,6-trimethyl-1-(4-methylphenyl)-2(1H)-pyrimidinethione
CID 704292

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2319043) is 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea is CC(C)(C)NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is CKGKBGDOTXJTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c1-11(2,3)17-10(18)16-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea?
1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 276.33 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2319043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).