1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea

C15H20F3N3O2S — CID 8969156

IUPAC1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)C[C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3N3O2S/c1-9(2)10-4-6-11(7-5-10)19-13(24)21-20-12(22)8-14(3,23)15(16,17)18/h4-7,9,23H,8H2,1-3H3,(H,20,22)(H2,19,21,24)/t14-/m1/s1
InChIKeyHXVOXDHQINCZHH-CQSZACIVSA-N
MW363.41 g/mol
LogP2.83
Rot. Bonds4

About 1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea

1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea (PubChem CID 8969156) has the molecular formula C15H20F3N3O2S and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea
PubChem CID8969156
Molecular FormulaC15H20F3N3O2S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC Name1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)C[C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3N3O2S/c1-9(2)10-4-6-11(7-5-10)19-13(24)21-20-12(22)8-14(3,23)15(16,17)18/h4-7,9,23H,8H2,1-3H3,(H,20,22)(H2,19,21,24)/t14-/m1/s1
InChIKeyHXVOXDHQINCZHH-CQSZACIVSA-N
XLogP2.83
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157491
1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9271864
ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
CID 7988099
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
3-amino-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 64683934
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 17373026
1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea
CID 9158023
2-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39448754
(E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
CID 9157643
1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157687
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea (CID 8969156) is 1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea is CC(C)c1ccc(NC(=S)NNC(=O)C[C@@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea?
The InChIKey is HXVOXDHQINCZHH-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20F3N3O2S/c1-9(2)10-4-6-11(7-5-10)19-13(24)21-20-12(22)8-14(3,23)15(16,17)18/h4-7,9,23H,8H2,1-3H3,(H,20,22)(H2,19,21,24)/t14-/m1/s1.
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea?
1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea has a molecular weight of 363.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea is sourced from PubChem (CID 8969156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).