1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C21H24F3N3S — CID 100715096

IUPAC1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC[C@H](NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H24F3N3S/c1-15(16-8-10-19(11-9-16)27-12-3-2-4-13-27)25-20(28)26-18-7-5-6-17(14-18)21(22,23)24/h5-11,14-15H,2-4,12-13H2,1H3,(H2,25,26,28)/t15-/m0/s1
InChIKeyYTRXBOHGKIMQHE-HNNXBMFYSA-N
MW407.51 g/mol
LogP5.74
Rot. Bonds4

About 1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 100715096) has the molecular formula C21H24F3N3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID100715096
Molecular FormulaC21H24F3N3S
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Name1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC[C@H](NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H24F3N3S/c1-15(16-8-10-19(11-9-16)27-12-3-2-4-13-27)25-20(28)26-18-7-5-6-17(14-18)21(22,23)24/h5-11,14-15H,2-4,12-13H2,1H3,(H2,25,26,28)/t15-/m0/s1
InChIKeyYTRXBOHGKIMQHE-HNNXBMFYSA-N
XLogP5.74
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100716581
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-(3,4-difluorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154990
1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726002
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725680
1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715491
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216249
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133155007
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725531

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 100715096) is 1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is C[C@H](NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is YTRXBOHGKIMQHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F3N3S/c1-15(16-8-10-19(11-9-16)27-12-3-2-4-13-27)25-20(28)26-18-7-5-6-17(14-18)21(22,23)24/h5-11,14-15H,2-4,12-13H2,1H3,(H2,25,26,28)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 407.51 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100715096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).