3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide

C27H33F6N3O3S — CID 87061129

IUPAC3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide
SMILESCCC(C)(CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC(C)(C)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C27H33F6N3O3S/c1-5-25(4,39-16-24(2,3)22(38)34-11-10-17-6-8-21(37)9-7-17)15-35-23(40)36-20-13-18(26(28,29)30)12-19(14-20)27(31,32)33/h6-9,12-14,37H,5,10-11,15-16H2,1-4H3,(H,34,38)(H2,35,36,40)
InChIKeyHOPROHCFAKSUFH-UHFFFAOYSA-N
MW593.63 g/mol
LogP6.29
Rot. Bonds11

About 3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide

3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide (PubChem CID 87061129) has the molecular formula C27H33F6N3O3S and a molecular weight of 593.63 g/mol. Its IUPAC name is 3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide
PubChem CID87061129
Molecular FormulaC27H33F6N3O3S
Molecular Weight593.63 g/mol
Exact Mass593.21
IUPAC Name3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide
SMILESCCC(C)(CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC(C)(C)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C27H33F6N3O3S/c1-5-25(4,39-16-24(2,3)22(38)34-11-10-17-6-8-21(37)9-7-17)15-35-23(40)36-20-13-18(26(28,29)30)12-19(14-20)27(31,32)33/h6-9,12-14,37H,5,10-11,15-16H2,1-4H3,(H,34,38)(H2,35,36,40)
InChIKeyHOPROHCFAKSUFH-UHFFFAOYSA-N
XLogP6.29
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-N-[2-[3-[2-(4-hydroxyphenyl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylbutyl]-2-oxochromene-3-carboxamide
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CID 66588268
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
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1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 127087910
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
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1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide (CID 87061129) is 3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide is CCC(C)(CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC(C)(C)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is HOPROHCFAKSUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F6N3O3S/c1-5-25(4,39-16-24(2,3)22(38)34-11-10-17-6-8-21(37)9-7-17)15-35-23(40)36-20-13-18(26(28,29)30)12-19(14-20)27(31,32)33/h6-9,12-14,37H,5,10-11,15-16H2,1-4H3,(H,34,38)(H2,35,36,40).
What are the key properties of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide?
3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 593.63 g/mol, XLogP of 6.29, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-2-methylbutan-2-yl]oxy-N-[2-(4-hydroxyphenyl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 87061129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).