5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide

C14H11F2N3OS — CID 63749197

IUPAC5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)NCc2ccc(F)c(F)c2)nc1
InChIInChI=1S/C14H11F2N3OS/c15-10-3-1-8(5-11(10)16)6-19-14(20)12-4-2-9(7-18-12)13(17)21/h1-5,7H,6H2,(H2,17,21)(H,19,20)
InChIKeyWDZUTHAEOTZGFN-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.92
Rot. Bonds4

About 5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide

5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide (PubChem CID 63749197) has the molecular formula C14H11F2N3OS and a molecular weight of 307.33 g/mol. Its IUPAC name is 5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide
PubChem CID63749197
Molecular FormulaC14H11F2N3OS
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide
SMILESNC(=S)c1ccc(C(=O)NCc2ccc(F)c(F)c2)nc1
InChIInChI=1S/C14H11F2N3OS/c15-10-3-1-8(5-11(10)16)6-19-14(20)12-4-2-9(7-18-12)13(17)21/h1-5,7H,6H2,(H2,17,21)(H,19,20)
InChIKeyWDZUTHAEOTZGFN-UHFFFAOYSA-N
XLogP1.92
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.92
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

5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 63748833
5-carbamothioyl-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 63724231
5-carbamothioyl-N-(5-chloro-2-fluorophenyl)pyridine-2-carboxamide
CID 63722901
N-[(3,4-difluorophenyl)methyl]-6-hydrazinylpyridazine-3-carboxamide
CID 62248177
N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 104779033
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
5-carbamothioyl-N-[(5-ethylthiophen-2-yl)methyl]pyridine-2-carboxamide
CID 106010055
5-carbamothioyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide
CID 63749387
5-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)pyridine-2-carboxamide
CID 106292859
5-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyridine-2-carboxamide
CID 106372341
4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide
CID 18416438
N-[(3,4-difluorophenyl)methyl]-3,4-dimethoxybenzamide
CID 110781026

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide (CID 63749197) is 5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide is NC(=S)c1ccc(C(=O)NCc2ccc(F)c(F)c2)nc1.
What is the InChIKey of 5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide?
The InChIKey is WDZUTHAEOTZGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c15-10-3-1-8(5-11(10)16)6-19-14(20)12-4-2-9(7-18-12)13(17)21/h1-5,7H,6H2,(H2,17,21)(H,19,20).
What are the key properties of 5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide?
5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide has a molecular weight of 307.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 63749197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).