1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea

C18H27F3N2S — CID 19653312

IUPAC1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H27F3N2S/c1-3-5-7-12-23(13-8-6-4-2)17(24)22-16-11-9-10-15(14-16)18(19,20)21/h9-11,14H,3-8,12-13H2,1-2H3,(H,22,24)
InChIKeyLHVQQRKYTDVNHQ-UHFFFAOYSA-N
MW360.49 g/mol
LogP6.08
Rot. Bonds9

About 1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea

1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 19653312) has the molecular formula C18H27F3N2S and a molecular weight of 360.49 g/mol. Its IUPAC name is 1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID19653312
Molecular FormulaC18H27F3N2S
Molecular Weight360.49 g/mol
Exact Mass360.18
IUPAC Name1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H27F3N2S/c1-3-5-7-12-23(13-8-6-4-2)17(24)22-16-11-9-10-15(14-16)18(19,20)21/h9-11,14H,3-8,12-13H2,1-2H3,(H,22,24)
InChIKeyLHVQQRKYTDVNHQ-UHFFFAOYSA-N
XLogP6.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-1,1-dihexylthiourea
CID 19653368
3-[acetyl(pentyl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 113123127
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
methyl 3-(dihexylcarbamothioylamino)benzoate
CID 4001318
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
2-oxo-N-[3-(trifluoromethyl)phenyl]nonanamide
CID 91423185
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794

Frequently Asked Questions

What is the IUPAC name of 1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea (CID 19653312) is 1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea is CCCCCN(CCCCC)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LHVQQRKYTDVNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2S/c1-3-5-7-12-23(13-8-6-4-2)17(24)22-16-11-9-10-15(14-16)18(19,20)21/h9-11,14H,3-8,12-13H2,1-2H3,(H,22,24).
What are the key properties of 1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea?
1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 360.49 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19653312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).