N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide

C13H10F2N2S2 — CID 164738405

IUPACN-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide
SMILES[2H]C([2H])(F)Sc1cc(NC(=S)c2ccccn2)ccc1F
InChIInChI=1S/C13H10F2N2S2/c14-8-19-12-7-9(4-5-10(12)15)17-13(18)11-3-1-2-6-16-11/h1-7H,8H2,(H,17,18)/i8D2
InChIKeyIGAMSKMNUNRDKO-MGVXTIMCSA-N
MW298.38 g/mol
LogP4.03
Rot. Bonds4

About N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide

N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide (PubChem CID 164738405) has the molecular formula C13H10F2N2S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide
PubChem CID164738405
Molecular FormulaC13H10F2N2S2
Molecular Weight298.38 g/mol
Exact Mass298.04
IUPAC NameN-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide
SMILES[2H]C([2H])(F)Sc1cc(NC(=S)c2ccccn2)ccc1F
InChIInChI=1S/C13H10F2N2S2/c14-8-19-12-7-9(4-5-10(12)15)17-13(18)11-3-1-2-6-16-11/h1-7H,8H2,(H,17,18)/i8D2
InChIKeyIGAMSKMNUNRDKO-MGVXTIMCSA-N
XLogP4.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide
CID 164738417
N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide
CID 15592021
N-(4-fluorophenyl)pyridine-2-carbothioamide
CID 14510216
N-(4-methylsulfanylphenyl)pyridine-2-carbothioamide
CID 14510213
N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide
CID 154643122
CID 154643125
CID 154643125
N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide
CID 14510226
N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 2571943
N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide
CID 14510237
N-[3-(aminomethyl)-4-fluorophenyl]pyridine-2-carboxamide
CID 62317302
3-amino-N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carboxamide
CID 164738387
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide
CID 14510247

Frequently Asked Questions

What is the IUPAC name of N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide?
The IUPAC name of N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide (CID 164738405) is N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide.
What is the SMILES notation for N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide?
The canonical SMILES for N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide is [2H]C([2H])(F)Sc1cc(NC(=S)c2ccccn2)ccc1F.
What is the InChIKey of N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide?
The InChIKey is IGAMSKMNUNRDKO-MGVXTIMCSA-N. The full InChI is InChI=1S/C13H10F2N2S2/c14-8-19-12-7-9(4-5-10(12)15)17-13(18)11-3-1-2-6-16-11/h1-7H,8H2,(H,17,18)/i8D2.
What are the key properties of N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide?
N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide has a molecular weight of 298.38 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide is sourced from PubChem (CID 164738405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).