1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea

C25H28FN2PS — CID 146012586

IUPAC1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea
SMILESCC[C@H](C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C25H28FN2PS/c1-3-19(2)24(28-25(30)27-21-16-14-20(26)15-17-21)18-29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,19,24H,3,18H2,1-2H3,(H2,27,28,30)/t19-,24+/m0/s1
InChIKeyFNCBPOQHSGPBDV-YADARESESA-N
MW438.55 g/mol
LogP5.66
Rot. Bonds8

About 1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea

1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea (PubChem CID 146012586) has the molecular formula C25H28FN2PS and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea
PubChem CID146012586
Molecular FormulaC25H28FN2PS
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea
SMILESCC[C@H](C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C25H28FN2PS/c1-3-19(2)24(28-25(30)27-21-16-14-20(26)15-17-21)18-29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,19,24H,3,18H2,1-2H3,(H2,27,28,30)/t19-,24+/m0/s1
InChIKeyFNCBPOQHSGPBDV-YADARESESA-N
XLogP5.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.66
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,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea
CID 102503068
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea
CID 146012597
N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 46862584
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100646112
1-(4-fluorophenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751303
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid
CID 88820205
(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
CID 7338350

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea (CID 146012586) is 1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea is CC[C@H](C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea?
The InChIKey is FNCBPOQHSGPBDV-YADARESESA-N. The full InChI is InChI=1S/C25H28FN2PS/c1-3-19(2)24(28-25(30)27-21-16-14-20(26)15-17-21)18-29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,19,24H,3,18H2,1-2H3,(H2,27,28,30)/t19-,24+/m0/s1.
What are the key properties of 1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea?
1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea has a molecular weight of 438.55 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 146012586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).