N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide

C14H12FN3OS — CID 64949696

IUPACN-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide
SMILESNC(=S)c1cccc(CNC(=O)c2ccncc2F)c1
InChIInChI=1S/C14H12FN3OS/c15-12-8-17-5-4-11(12)14(19)18-7-9-2-1-3-10(6-9)13(16)20/h1-6,8H,7H2,(H2,16,20)(H,18,19)
InChIKeySEPWLLMZLKPILO-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.78
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide

N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide (PubChem CID 64949696) has the molecular formula C14H12FN3OS and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide
PubChem CID64949696
Molecular FormulaC14H12FN3OS
Molecular Weight289.33 g/mol
Exact Mass289.07
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide
SMILESNC(=S)c1cccc(CNC(=O)c2ccncc2F)c1
InChIInChI=1S/C14H12FN3OS/c15-12-8-17-5-4-11(12)14(19)18-7-9-2-1-3-10(6-9)13(16)20/h1-6,8H,7H2,(H2,16,20)(H,18,19)
InChIKeySEPWLLMZLKPILO-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 ≤ 500289.33
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]-5-fluoropyridine-3-carboxamide
CID 104785875
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide
CID 62311605
N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
CID 106684933
3-fluoro-N-[(4-hydroxyphenyl)methyl]pyridine-4-carboxamide
CID 113241006
2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide
CID 107987788
3-fluoro-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-4-carboxamide
CID 115645741
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700470
N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide
CID 66462420
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide (CID 64949696) is N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide is NC(=S)c1cccc(CNC(=O)c2ccncc2F)c1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide?
The InChIKey is SEPWLLMZLKPILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c15-12-8-17-5-4-11(12)14(19)18-7-9-2-1-3-10(6-9)13(16)20/h1-6,8H,7H2,(H2,16,20)(H,18,19).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide has a molecular weight of 289.33 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]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 64949696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).