1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea

C13H17F3N2S — CID 139755666

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2S/c1-12(2,3)10-6-4-9(5-7-10)8-17-11(19)18-13(14,15)16/h4-7H,8H2,1-3H3,(H2,17,18,19)
InChIKeyJGTLTMBBOKHEAN-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.47
Rot. Bonds2

About 1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea

1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea (PubChem CID 139755666) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea
PubChem CID139755666
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2S/c1-12(2,3)10-6-4-9(5-7-10)8-17-11(19)18-13(14,15)16/h4-7H,8H2,1-3H3,(H2,17,18,19)
InChIKeyJGTLTMBBOKHEAN-UHFFFAOYSA-N
XLogP3.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea
CID 59088087
1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 56601563
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575037
1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea
CID 3537256
1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652264
N-[(4-tert-butylphenyl)methyl]-2-hydroxyacetamide
CID 69343221
1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea
CID 138533889
4-tert-butyl-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577854
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575039
1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 3540503
1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea
CID 59087953

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea (CID 139755666) is 1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea is CC(C)(C)c1ccc(CNC(=S)NC(F)(F)F)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea?
The InChIKey is JGTLTMBBOKHEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-12(2,3)10-6-4-9(5-7-10)8-17-11(19)18-13(14,15)16/h4-7H,8H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea?
1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea has a molecular weight of 290.35 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea is sourced from PubChem (CID 139755666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).