1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea

C18H24F6N2OS — CID 10137545

IUPAC1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea
SMILESCCCCN(C(=S)N(CC)CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H24F6N2OS/c1-4-7-12-26(15(28)25(5-2)6-3)14-10-8-13(9-11-14)16(27,17(19,20)21)18(22,23)24/h8-11,27H,4-7,12H2,1-3H3
InChIKeyXTLYBUORSQBFKU-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.23
Rot. Bonds7

About 1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea

1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea (PubChem CID 10137545) has the molecular formula C18H24F6N2OS and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea
PubChem CID10137545
Molecular FormulaC18H24F6N2OS
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea
SMILESCCCCN(C(=S)N(CC)CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H24F6N2OS/c1-4-7-12-26(15(28)25(5-2)6-3)14-10-8-13(9-11-14)16(27,17(19,20)21)18(22,23)24/h8-11,27H,4-7,12H2,1-3H3
InChIKeyXTLYBUORSQBFKU-UHFFFAOYSA-N
XLogP5.23
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 9924885
N-butyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 10110611
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-hexylmorpholine-4-carboxamide
CID 10161428
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-pentylmorpholine-4-carboxamide
CID 10181847
N-propyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 10270539
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-propylmorpholine-4-carboxamide
CID 10273201
N-butyl-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)morpholine-4-carboxamide
CID 10274153
2-(4-(Benzyl(ethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11574384
2-(4-(Benzyl(2,2,2-trifluoroethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11582802
2-(4-(Ethyl(phenethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11639715
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylmorpholine-4-carboxamide
CID 11661015
2-(4-(Ethyl(2-hydroxy-2-phenylethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11661439

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea?
The IUPAC name of 1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea (CID 10137545) is 1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea.
What is the SMILES notation for 1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea?
The canonical SMILES for 1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea is CCCCN(C(=S)N(CC)CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea?
The InChIKey is XTLYBUORSQBFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6N2OS/c1-4-7-12-26(15(28)25(5-2)6-3)14-10-8-13(9-11-14)16(27,17(19,20)21)18(22,23)24/h8-11,27H,4-7,12H2,1-3H3.
What are the key properties of 1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea?
1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea has a molecular weight of 430.46 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiourea is sourced from PubChem (CID 10137545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).