1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea

C21H22F6N2S — CID 102145754

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
SMILESCCCCCCc1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F6N2S/c1-2-3-4-5-6-14-7-9-17(10-8-14)28-19(30)29-18-12-15(20(22,23)24)11-16(13-18)21(25,26)27/h7-13H,2-6H2,1H3,(H2,28,29,30)
InChIKeyXGYKMMQWIXWHLS-UHFFFAOYSA-N
MW448.48 g/mol
LogP7.66
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea (PubChem CID 102145754) has the molecular formula C21H22F6N2S and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
PubChem CID102145754
Molecular FormulaC21H22F6N2S
Molecular Weight448.48 g/mol
Exact Mass448.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
SMILESCCCCCCc1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F6N2S/c1-2-3-4-5-6-14-7-9-17(10-8-14)28-19(30)29-18-12-15(20(22,23)24)11-16(13-18)21(25,26)27/h7-13H,2-6H2,1H3,(H2,28,29,30)
InChIKeyXGYKMMQWIXWHLS-UHFFFAOYSA-N
XLogP7.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 57.66
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-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide
CID 67188920
1-(4-butylphenyl)-3-(dimethylamino)thiourea
CID 8626030

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea (CID 102145754) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea is CCCCCCc1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea?
The InChIKey is XGYKMMQWIXWHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N2S/c1-2-3-4-5-6-14-7-9-17(10-8-14)28-19(30)29-18-12-15(20(22,23)24)11-16(13-18)21(25,26)27/h7-13H,2-6H2,1H3,(H2,28,29,30).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea has a molecular weight of 448.48 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea is sourced from PubChem (CID 102145754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).