N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide

C13H10ClFN2S2 — CID 164738417

IUPACN-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide
SMILES[2H]C([2H])([18F])Sc1cc(NC(=S)c2ccccn2)ccc1Cl
InChIInChI=1S/C13H10ClFN2S2/c14-10-5-4-9(7-12(10)19-8-15)17-13(18)11-3-1-2-6-16-11/h1-7H,8H2,(H,17,18)/i8D2,15-1
InChIKeyZWRGKLZHDRLIJJ-HUNRPADUSA-N
MW313.84 g/mol
LogP4.54
Rot. Bonds4

About N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide

N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide (PubChem CID 164738417) has the molecular formula C13H10ClFN2S2 and a molecular weight of 313.84 g/mol. Its IUPAC name is N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide
PubChem CID164738417
Molecular FormulaC13H10ClFN2S2
Molecular Weight313.84 g/mol
Exact Mass313.01
IUPAC NameN-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide
SMILES[2H]C([2H])([18F])Sc1cc(NC(=S)c2ccccn2)ccc1Cl
InChIInChI=1S/C13H10ClFN2S2/c14-10-5-4-9(7-12(10)19-8-15)17-13(18)11-3-1-2-6-16-11/h1-7H,8H2,(H,17,18)/i8D2,15-1
InChIKeyZWRGKLZHDRLIJJ-HUNRPADUSA-N
XLogP4.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 54.54
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-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide
CID 164738405
N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide
CID 154643122
3-amino-N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carboxamide
CID 164738387
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-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide
CID 14510226
N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide
CID 14510237
N-(3,4-dichlorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 670571
N-[3-chloro-4-(difluoromethoxy)phenyl]pyridine-2-carboxamide
CID 2579010
1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 886442
N-(2,4-dimethylphenyl)pyridine-2-carbothioamide
CID 802201

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide?
The IUPAC name of N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide (CID 164738417) is N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide.
What is the SMILES notation for N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide?
The canonical SMILES for N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide is [2H]C([2H])([18F])Sc1cc(NC(=S)c2ccccn2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide?
The InChIKey is ZWRGKLZHDRLIJJ-HUNRPADUSA-N. The full InChI is InChI=1S/C13H10ClFN2S2/c14-10-5-4-9(7-12(10)19-8-15)17-13(18)11-3-1-2-6-16-11/h1-7H,8H2,(H,17,18)/i8D2,15-1.
What are the key properties of N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide?
N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide has a molecular weight of 313.84 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide is sourced from PubChem (CID 164738417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).