1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C18H26F3N3S — CID 100686423

IUPAC1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H26F3N3S/c1-2-16-6-3-4-12-24(16)13-5-11-22-17(25)23-15-9-7-14(8-10-15)18(19,20)21/h7-10,16H,2-6,11-13H2,1H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyNBVJPQMXUSOUAE-INIZCTEOSA-N
MW373.49 g/mol
LogP4.65
Rot. Bonds6

About 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100686423) has the molecular formula C18H26F3N3S and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100686423
Molecular FormulaC18H26F3N3S
Molecular Weight373.49 g/mol
Exact Mass373.18
IUPAC Name1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H26F3N3S/c1-2-16-6-3-4-12-24(16)13-5-11-22-17(25)23-15-9-7-14(8-10-15)18(19,20)21/h7-10,16H,2-6,11-13H2,1H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyNBVJPQMXUSOUAE-INIZCTEOSA-N
XLogP4.65
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.65
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-dimethylphenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100685707
1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686164
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100686796
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea
CID 100686060
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686363
1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686441
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-pyridin-3-ylthiourea
CID 133154592
1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
CID 133154550
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154590
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100686822
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100686869
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 133154559

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100686423) is 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea is CC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NBVJPQMXUSOUAE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26F3N3S/c1-2-16-6-3-4-12-24(16)13-5-11-22-17(25)23-15-9-7-14(8-10-15)18(19,20)21/h7-10,16H,2-6,11-13H2,1H3,(H2,22,23,25)/t16-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 373.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100686423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).