1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea

C13H17F3N2S — CID 115575037

IUPAC1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCC(C)CNC(=S)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2S/c1-9(2)7-17-12(19)18-8-10-3-5-11(6-4-10)13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19)
InChIKeyRVXQMXKRHMTEEO-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.33
Rot. Bonds4

About 1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea

1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 115575037) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID115575037
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCC(C)CNC(=S)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2S/c1-9(2)7-17-12(19)18-8-10-3-5-11(6-4-10)13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19)
InChIKeyRVXQMXKRHMTEEO-UHFFFAOYSA-N
XLogP3.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.33
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

1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115593160
1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575039
(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266
3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880982
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115687436
1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea
CID 139755666
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
2-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 43499702
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111454154

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (CID 115575037) is 1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is CC(C)CNC(=S)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is RVXQMXKRHMTEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-9(2)7-17-12(19)18-8-10-3-5-11(6-4-10)13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 290.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 115575037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).