1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

C16H23F3N2S — CID 19652248

IUPAC1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H23F3N2S/c1-14(2,3)10-15(4,5)21-13(22)20-12-8-6-7-11(9-12)16(17,18)19/h6-9H,10H2,1-5H3,(H2,20,21,22)
InChIKeyFBPQTORXDKLKCJ-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.21
Rot. Bonds3

About 1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 19652248) has the molecular formula C16H23F3N2S and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID19652248
Molecular FormulaC16H23F3N2S
Molecular Weight332.44 g/mol
Exact Mass332.15
IUPAC Name1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H23F3N2S/c1-14(2,3)10-15(4,5)21-13(22)20-12-8-6-7-11(9-12)16(17,18)19/h6-9H,10H2,1-5H3,(H2,20,21,22)
InChIKeyFBPQTORXDKLKCJ-UHFFFAOYSA-N
XLogP5.21
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 7933553
1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71672954
1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652237
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300
[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate
CID 88777476
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 71371552
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
CID 34555168
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 19652248) is 1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is FBPQTORXDKLKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2S/c1-14(2,3)10-15(4,5)21-13(22)20-12-8-6-7-11(9-12)16(17,18)19/h6-9H,10H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 332.44 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 19652248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).