1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C20H23F3N2S — CID 100756561

IUPAC1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)c1ccc(CCCNC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H23F3N2S/c1-14(2)16-10-8-15(9-11-16)5-4-12-24-19(26)25-18-7-3-6-17(13-18)20(21,22)23/h3,6-11,13-14H,4-5,12H2,1-2H3,(H2,24,25,26)
InChIKeyYEGGEKVKDDAEBP-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.75
Rot. Bonds6

About 1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 100756561) has the molecular formula C20H23F3N2S and a molecular weight of 380.48 g/mol. Its IUPAC name is 1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID100756561
Molecular FormulaC20H23F3N2S
Molecular Weight380.48 g/mol
Exact Mass380.15
IUPAC Name1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)c1ccc(CCCNC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H23F3N2S/c1-14(2)16-10-8-15(9-11-16)5-4-12-24-19(26)25-18-7-3-6-17(13-18)20(21,22)23/h3,6-11,13-14H,4-5,12H2,1-2H3,(H2,24,25,26)
InChIKeyYEGGEKVKDDAEBP-UHFFFAOYSA-N
XLogP5.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.75
H-Bond Donors ≤ 52
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

1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756802
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756624
1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756521
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 29270698
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
1-butyl-3-(3-propan-2-ylphenyl)thiourea
CID 113218399
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
N-(4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 4583432
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 100756561) is 1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is CC(C)c1ccc(CCCNC(=S)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is YEGGEKVKDDAEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2S/c1-14(2)16-10-8-15(9-11-16)5-4-12-24-19(26)25-18-7-3-6-17(13-18)20(21,22)23/h3,6-11,13-14H,4-5,12H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 380.48 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100756561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).