4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide

C13H17FN3OS+ — CID 7573816

IUPAC4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide
SMILESC[NH+]1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FN3OS/c1-16-6-8-17(9-7-16)13(19)15-12(18)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,15,18,19)/p+1
InChIKeyCAKZVILUOZVIEK-UHFFFAOYSA-O
MW282.36 g/mol
LogP-0.33
Rot. Bonds1

About 4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide

4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide (PubChem CID 7573816) has the molecular formula C13H17FN3OS+ and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide
PubChem CID7573816
Molecular FormulaC13H17FN3OS+
Molecular Weight282.36 g/mol
Exact Mass282.11
IUPAC Name4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide
SMILESC[NH+]1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FN3OS/c1-16-6-8-17(9-7-16)13(19)15-12(18)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,15,18,19)/p+1
InChIKeyCAKZVILUOZVIEK-UHFFFAOYSA-O
XLogP-0.33
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide
CID 6920712
N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide
CID 17376762
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6931777
4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17334762
4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
CID 7241455
4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide
CID 2732832
4-fluoro-N-(methylcarbamothioyl)benzamide
CID 4948510
N-(2,3-dihydroindole-1-carbothioyl)-4-fluorobenzamide
CID 932733
N-(4-methylpiperazine-1-carbothioyl)-4-phenylbenzamide
CID 974369
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid
CID 91687694

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide?
The IUPAC name of 4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide (CID 7573816) is 4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide.
What is the SMILES notation for 4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide?
The canonical SMILES for 4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide is C[NH+]1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide?
The InChIKey is CAKZVILUOZVIEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16FN3OS/c1-16-6-8-17(9-7-16)13(19)15-12(18)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,15,18,19)/p+1.
What are the key properties of 4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide?
4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide has a molecular weight of 282.36 g/mol, XLogP of -0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide is sourced from PubChem (CID 7573816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).