4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide

C16H19FN2OS — CID 3223598

IUPAC4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide
SMILESC=CCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN2OS/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h2-6,13H,1,7-11H2,(H,18,21)
InChIKeyVALLOZGSWIGTMY-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.78
Rot. Bonds4

About 4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide

4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide (PubChem CID 3223598) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide
PubChem CID3223598
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide
SMILESC=CCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN2OS/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h2-6,13H,1,7-11H2,(H,18,21)
InChIKeyVALLOZGSWIGTMY-UHFFFAOYSA-N
XLogP2.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-prop-2-enylpiperidine-1-carbothioamide?
The IUPAC name of 4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide (CID 3223598) is 4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide is C=CCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide?
The InChIKey is VALLOZGSWIGTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h2-6,13H,1,7-11H2,(H,18,21).
What are the key properties of 4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide?
4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide has a molecular weight of 306.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide is sourced from PubChem (CID 3223598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).