1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea

C18H16F6N2S — CID 19649224

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16F6N2S/c1-10(2)11-3-5-14(6-4-11)25-16(27)26-15-8-12(17(19,20)21)7-13(9-15)18(22,23)24/h3-10H,1-2H3,(H2,25,26,27)
InChIKeyWCNGGPUKLXEPEE-UHFFFAOYSA-N
MW406.40 g/mol
LogP6.66
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 19649224) has the molecular formula C18H16F6N2S and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID19649224
Molecular FormulaC18H16F6N2S
Molecular Weight406.40 g/mol
Exact Mass406.09
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16F6N2S/c1-10(2)11-3-5-14(6-4-11)25-16(27)26-15-8-12(17(19,20)21)7-13(9-15)18(22,23)24/h3-10H,1-2H3,(H2,25,26,27)
InChIKeyWCNGGPUKLXEPEE-UHFFFAOYSA-N
XLogP6.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 56.66
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-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 135020508
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 116699288
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
CID 102145754
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17263553
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 87655256
1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100756561

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea (CID 19649224) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(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-propan-2-ylphenyl)thiourea?
The InChIKey is WCNGGPUKLXEPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2S/c1-10(2)11-3-5-14(6-4-11)25-16(27)26-15-8-12(17(19,20)21)7-13(9-15)18(22,23)24/h3-10H,1-2H3,(H2,25,26,27).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 406.40 g/mol, XLogP of 6.66, 3 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-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 19649224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).