1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C18H26F3N3S — CID 100736490

IUPAC1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=S)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H26F3N3S/c1-13-9-14(2)12-24(11-13)8-4-7-22-17(25)23-16-6-3-5-15(10-16)18(19,20)21/h3,5-6,10,13-14H,4,7-9,11-12H2,1-2H3,(H2,22,23,25)/t13-,14-/m1/s1
InChIKeyOOIKLAGQEALCPD-ZIAGYGMSSA-N
MW373.49 g/mol
LogP4.36
Rot. Bonds5

About 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 100736490) has the molecular formula C18H26F3N3S and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID100736490
Molecular FormulaC18H26F3N3S
Molecular Weight373.49 g/mol
Exact Mass373.18
IUPAC Name1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=S)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H26F3N3S/c1-13-9-14(2)12-24(11-13)8-4-7-22-17(25)23-16-6-3-5-15(10-16)18(19,20)21/h3,5-6,10,13-14H,4,7-9,11-12H2,1-2H3,(H2,22,23,25)/t13-,14-/m1/s1
InChIKeyOOIKLAGQEALCPD-ZIAGYGMSSA-N
XLogP4.36
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737360
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
CID 133216794
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 29056312
3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 19654078
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea
CID 133154863
1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 92541839
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100756561
1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737565
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 100736490) is 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is C[C@@H]1C[C@@H](C)CN(CCCNC(=S)Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OOIKLAGQEALCPD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H26F3N3S/c1-13-9-14(2)12-24(11-13)8-4-7-22-17(25)23-16-6-3-5-15(10-16)18(19,20)21/h3,5-6,10,13-14H,4,7-9,11-12H2,1-2H3,(H2,22,23,25)/t13-,14-/m1/s1.
What are the key properties of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 373.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100736490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).