4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide

C19H27FN2O2S — CID 3223605

IUPAC4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide
SMILESCC(C)OCCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O2S/c1-14(2)24-13-3-10-21-19(25)22-11-8-16(9-12-22)18(23)15-4-6-17(20)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3,(H,21,25)
InChIKeyWRXRZDRTPOEWJI-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.41
Rot. Bonds7

About 4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide

4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide (PubChem CID 3223605) has the molecular formula C19H27FN2O2S and a molecular weight of 366.50 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide
PubChem CID3223605
Molecular FormulaC19H27FN2O2S
Molecular Weight366.50 g/mol
Exact Mass366.18
IUPAC Name4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide
SMILESCC(C)OCCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O2S/c1-14(2)24-13-3-10-21-19(25)22-11-8-16(9-12-22)18(23)15-4-6-17(20)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3,(H,21,25)
InChIKeyWRXRZDRTPOEWJI-UHFFFAOYSA-N
XLogP3.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.41
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 4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide (CID 3223605) is 4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide is CC(C)OCCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide?
The InChIKey is WRXRZDRTPOEWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2S/c1-14(2)24-13-3-10-21-19(25)22-11-8-16(9-12-22)18(23)15-4-6-17(20)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3,(H,21,25).
What are the key properties of 4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide?
4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide has a molecular weight of 366.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).