(2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide

C18H27FN3OS+ — CID 7176799

IUPAC(2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCCC[C@H]2CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H26FN3OS/c19-15-4-6-16(7-5-15)20-18(24)22-9-2-1-3-17(22)8-10-21-11-13-23-14-12-21/h4-7,17H,1-3,8-14H2,(H,20,24)/p+1/t17-/m0/s1
InChIKeyAOAMYRDBJZGXIQ-KRWDZBQOSA-O
MW352.50 g/mol
LogP1.68
Rot. Bonds4

About (2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide

(2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide (PubChem CID 7176799) has the molecular formula C18H27FN3OS+ and a molecular weight of 352.50 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide
PubChem CID7176799
Molecular FormulaC18H27FN3OS+
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name(2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCCC[C@H]2CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H26FN3OS/c19-15-4-6-16(7-5-15)20-18(24)22-9-2-1-3-17(22)8-10-21-11-13-23-14-12-21/h4-7,17H,1-3,8-14H2,(H,20,24)/p+1/t17-/m0/s1
InChIKeyAOAMYRDBJZGXIQ-KRWDZBQOSA-O
XLogP1.68
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide
CID 11861250
N-(4-chlorophenyl)-2-(2-morpholin-4-ylethyl)piperidine-1-carbothioamide
CID 134113677
N-(4-fluorophenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 116636581
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 2372905
2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide
CID 116640093
methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium
CID 5075637
3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8675644
2-(2-ethylpiperidin-1-yl)-N-(4-fluorophenyl)-2-oxoacetamide
CID 47336169
2-benzyl-N-phenylpyrrolidine-1-carbothioamide
CID 134100768
4-(2-ethylpiperidine-1-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 109150013
N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 17270284
N-(5-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide
CID 56894380

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide (CID 7176799) is (2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide is Fc1ccc(NC(=S)N2CCCC[C@H]2CC[NH+]2CCOCC2)cc1.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide?
The InChIKey is AOAMYRDBJZGXIQ-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H26FN3OS/c19-15-4-6-16(7-5-15)20-18(24)22-9-2-1-3-17(22)8-10-21-11-13-23-14-12-21/h4-7,17H,1-3,8-14H2,(H,20,24)/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide?
(2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide has a molecular weight of 352.50 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 7176799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).