1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea

C27H27F6N2PS — CID 102503068

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea
SMILESCC[C@H](C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F6N2PS/c1-3-18(2)24(17-36(22-10-6-4-7-11-22)23-12-8-5-9-13-23)35-25(37)34-21-15-19(26(28,29)30)14-20(16-21)27(31,32)33/h4-16,18,24H,3,17H2,1-2H3,(H2,34,35,37)/t18-,24+/m0/s1
InChIKeyKILYNYXYTSWIFC-MHECFPHRSA-N
MW556.56 g/mol
LogP7.56
Rot. Bonds8

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea (PubChem CID 102503068) has the molecular formula C27H27F6N2PS and a molecular weight of 556.56 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea
PubChem CID102503068
Molecular FormulaC27H27F6N2PS
Molecular Weight556.56 g/mol
Exact Mass556.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea
SMILESCC[C@H](C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F6N2PS/c1-3-18(2)24(17-36(22-10-6-4-7-11-22)23-12-8-5-9-13-23)35-25(37)34-21-15-19(26(28,29)30)14-20(16-21)27(31,32)33/h4-16,18,24H,3,17H2,1-2H3,(H2,34,35,37)/t18-,24+/m0/s1
InChIKeyKILYNYXYTSWIFC-MHECFPHRSA-N
XLogP7.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea
CID 146012597
1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea
CID 146012586
N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 46862584
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CID 163335507
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 101377090
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide
CID 135331948
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea
CID 124652922
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 135020508
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea
CID 155445967
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea (CID 102503068) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea is CC[C@H](C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea?
The InChIKey is KILYNYXYTSWIFC-MHECFPHRSA-N. The full InChI is InChI=1S/C27H27F6N2PS/c1-3-18(2)24(17-36(22-10-6-4-7-11-22)23-12-8-5-9-13-23)35-25(37)34-21-15-19(26(28,29)30)14-20(16-21)27(31,32)33/h4-16,18,24H,3,17H2,1-2H3,(H2,34,35,37)/t18-,24+/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea has a molecular weight of 556.56 g/mol, XLogP of 7.56, 8 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-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea is sourced from PubChem (CID 102503068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).