N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide

C12H16FN3OS — CID 64950085

IUPACN-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide
SMILESCCC(CC)(NC(=O)c1ccncc1F)C(N)=S
InChIInChI=1S/C12H16FN3OS/c1-3-12(4-2,11(14)18)16-10(17)8-5-6-15-7-9(8)13/h5-7H,3-4H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyAZTLPTMGJIGXKT-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.80
Rot. Bonds5

About N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide

N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide (PubChem CID 64950085) has the molecular formula C12H16FN3OS and a molecular weight of 269.34 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide
PubChem CID64950085
Molecular FormulaC12H16FN3OS
Molecular Weight269.34 g/mol
Exact Mass269.10
IUPAC NameN-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide
SMILESCCC(CC)(NC(=O)c1ccncc1F)C(N)=S
InChIInChI=1S/C12H16FN3OS/c1-3-12(4-2,11(14)18)16-10(17)8-5-6-15-7-9(8)13/h5-7H,3-4H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyAZTLPTMGJIGXKT-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'}

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Related Compounds

4-bromo-N-(3-carbamothioylpentan-3-yl)-2-fluorobenzamide
CID 61121380
N-[2-ethyl-2-(hydroxymethyl)butyl]-3-fluoropyridine-4-carboxamide
CID 113331537
N-(2,2-dimethylpropyl)-3-fluoropyridine-4-carboxamide
CID 115646049
3-fluoro-N-[2-(propylamino)ethyl]pyridine-4-carboxamide
CID 64951481
N-[2-(4-bromophenyl)propan-2-yl]-3-fluoropyridine-4-carboxamide
CID 115645898
N-[2-(dimethylamino)-2-methylpropyl]-3-fluoropyridine-4-carboxamide
CID 115646224
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-fluoropyridine-4-carboxamide
CID 64949504
2-[(4-chloropyridine-3-carbonyl)amino]-2-ethylbutanoic acid
CID 114037008
3-amino-N-(3-ethylpentan-3-yl)pyridine-4-carboxamide
CID 105070428
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-chloropyridine-4-carboxamide
CID 66463794
3-fluoro-N-(2-methylbutyl)pyridine-4-carboxamide
CID 105066570
N-(3-amino-2,2-difluoropropyl)-3-fluoropyridine-4-carboxamide
CID 114383432

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide (CID 64950085) is N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide is CCC(CC)(NC(=O)c1ccncc1F)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide?
The InChIKey is AZTLPTMGJIGXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-3-12(4-2,11(14)18)16-10(17)8-5-6-15-7-9(8)13/h5-7H,3-4H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide?
N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-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)-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 64950085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).