N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide

C14H12FN3OS — CID 104785875

IUPACN-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide
SMILESNC(=S)c1cccc(CNC(=O)c2cncc(F)c2)c1
InChIInChI=1S/C14H12FN3OS/c15-12-5-11(7-17-8-12)14(19)18-6-9-2-1-3-10(4-9)13(16)20/h1-5,7-8H,6H2,(H2,16,20)(H,18,19)
InChIKeyVSOWSZNIOQTYTC-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.78
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide

N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide (PubChem CID 104785875) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide
PubChem CID104785875
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide
SMILESNC(=S)c1cccc(CNC(=O)c2cncc(F)c2)c1
InChIInChI=1S/C14H12FN3OS/c15-12-5-11(7-17-8-12)14(19)18-6-9-2-1-3-10(4-9)13(16)20/h1-5,7-8H,6H2,(H2,16,20)(H,18,19)
InChIKeyVSOWSZNIOQTYTC-UHFFFAOYSA-N
XLogP1.78
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.78
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

N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611
N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 64949696
N-[(3,4-difluorophenyl)methyl]-5-fluoropyridine-3-carboxamide
CID 140591693
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
CID 106684933
N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide
CID 62311605
N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 66156353
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65198716
2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide
CID 107987788

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide (CID 104785875) is N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide is NC(=S)c1cccc(CNC(=O)c2cncc(F)c2)c1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide?
The InChIKey is VSOWSZNIOQTYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c15-12-5-11(7-17-8-12)14(19)18-6-9-2-1-3-10(4-9)13(16)20/h1-5,7-8H,6H2,(H2,16,20)(H,18,19).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 289.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 104785875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).