N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide

C12H16FN3OS — CID 104638560

IUPACN-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide
SMILESCCC(CC)(NC(=O)c1ccc(F)cn1)C(N)=S
InChIInChI=1S/C12H16FN3OS/c1-3-12(4-2,11(14)18)16-10(17)9-6-5-8(13)7-15-9/h5-7H,3-4H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyLSBDAXPHQIXDFH-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.80
Rot. Bonds5

About N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide

N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide (PubChem CID 104638560) has the molecular formula C12H16FN3OS and a molecular weight of 269.34 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide
PubChem CID104638560
Molecular FormulaC12H16FN3OS
Molecular Weight269.34 g/mol
Exact Mass269.10
IUPAC NameN-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide
SMILESCCC(CC)(NC(=O)c1ccc(F)cn1)C(N)=S
InChIInChI=1S/C12H16FN3OS/c1-3-12(4-2,11(14)18)16-10(17)9-6-5-8(13)7-15-9/h5-7H,3-4H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyLSBDAXPHQIXDFH-UHFFFAOYSA-N
XLogP1.80
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide 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

5-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyridine-2-carboxamide
CID 113435003
2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide
CID 61120812
N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide
CID 64950085
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908469
5-carbamothioyl-N-(3-methylpentan-3-yl)pyridine-2-carboxamide
CID 106329081
N-(3-ethylpentan-3-yl)-5-hydrazinylpyridine-2-carboxamide
CID 104642862
5-(18F)fluoropyridine-2-carboxamide
CID 11607925
N-(1-carbamothioyl-4-ethylcyclohexyl)-5-fluoropyridine-2-carboxamide
CID 104638557
2-cyclopropyl-2-[(5-fluoropyridine-2-carbonyl)amino]propanoic acid
CID 113435792
N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide
CID 61121162
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908464
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide (CID 104638560) is N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide is CCC(CC)(NC(=O)c1ccc(F)cn1)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide?
The InChIKey is LSBDAXPHQIXDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-3-12(4-2,11(14)18)16-10(17)9-6-5-8(13)7-15-9/h5-7H,3-4H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide?
N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide has a molecular weight of 269.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 104638560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).