N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide

C18H25FN2O2S — CID 3223576

IUPACN-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FN2O2S/c1-2-23-13-3-10-20-18(24)21-11-8-15(9-12-21)17(22)14-4-6-16(19)7-5-14/h4-7,15H,2-3,8-13H2,1H3,(H,20,24)
InChIKeyMPXABEPGUHWRDY-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.02
Rot. Bonds7

About N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide

N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide (PubChem CID 3223576) has the molecular formula C18H25FN2O2S and a molecular weight of 352.48 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide
PubChem CID3223576
Molecular FormulaC18H25FN2O2S
Molecular Weight352.48 g/mol
Exact Mass352.16
IUPAC NameN-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FN2O2S/c1-2-23-13-3-10-20-18(24)21-11-8-15(9-12-21)17(22)14-4-6-16(19)7-5-14/h4-7,15H,2-3,8-13H2,1H3,(H,20,24)
InChIKeyMPXABEPGUHWRDY-UHFFFAOYSA-N
XLogP3.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide?
The IUPAC name of N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide (CID 3223576) is N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide is CCOCCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide?
The InChIKey is MPXABEPGUHWRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2S/c1-2-23-13-3-10-20-18(24)21-11-8-15(9-12-21)17(22)14-4-6-16(19)7-5-14/h4-7,15H,2-3,8-13H2,1H3,(H,20,24).
What are the key properties of N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide?
N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide has a molecular weight of 352.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-(4-fluorobenzoyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).