1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea

C13H17F3N2S — CID 19652324

IUPAC1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCCCC(C)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2S/c1-3-6-9(2)17-12(19)18-11-8-5-4-7-10(11)13(14,15)16/h4-5,7-9H,3,6H2,1-2H3,(H2,17,18,19)
InChIKeyKSOWGLBPVBDDNG-UHFFFAOYSA-N
MW290.35 g/mol
LogP4.18
Rot. Bonds4

About 1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea

1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19652324) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID19652324
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCCCC(C)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2S/c1-3-6-9(2)17-12(19)18-11-8-5-4-7-10(11)13(14,15)16/h4-5,7-9H,3,6H2,1-2H3,(H2,17,18,19)
InChIKeyKSOWGLBPVBDDNG-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949
1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19651956
1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17284648
1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea
CID 19652308
1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19675841
1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17298995
1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-(2-fluorophenyl)-3-heptan-2-ylthiourea
CID 19650921
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 62092794
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424
1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676
1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
CID 100609838

Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea (CID 19652324) is 1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea is CCCC(C)NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KSOWGLBPVBDDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-3-6-9(2)17-12(19)18-11-8-5-4-7-10(11)13(14,15)16/h4-5,7-9H,3,6H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 290.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19652324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).