4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide

C13H11F2N3OS — CID 62926773

IUPAC4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2ccc(OC(F)F)cc2)ccn1
InChIInChI=1S/C13H11F2N3OS/c14-13(15)19-10-3-1-8(2-4-10)18-9-5-6-17-11(7-9)12(16)20/h1-7,13H,(H2,16,20)(H,17,18)
InChIKeyYLLQIKSVKLJXCF-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.06
Rot. Bonds5

About 4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide

4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide (PubChem CID 62926773) has the molecular formula C13H11F2N3OS and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide
PubChem CID62926773
Molecular FormulaC13H11F2N3OS
Molecular Weight295.31 g/mol
Exact Mass295.06
IUPAC Name4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2ccc(OC(F)F)cc2)ccn1
InChIInChI=1S/C13H11F2N3OS/c14-13(15)19-10-3-1-8(2-4-10)18-9-5-6-17-11(7-9)12(16)20/h1-7,13H,(H2,16,20)(H,17,18)
InChIKeyYLLQIKSVKLJXCF-UHFFFAOYSA-N
XLogP3.06
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-propan-2-ylanilino)pyridine-2-carbothioamide
CID 55157612
3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide
CID 114288155
4-(2,2-difluoroethylamino)pyridine-2-carbothioamide
CID 115407232
4-(thiophen-3-ylamino)pyridine-2-carbothioamide
CID 66356058
4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide
CID 55156079
4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide
CID 62926401
4-(methylamino)pyridine-2-carbothioamide
CID 62926395
4-(3-methylbutan-2-ylamino)pyridine-2-carbothioamide
CID 62926594
4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide
CID 63519381
N-(4-methoxyphenyl)-4-(4-propan-2-yloxyanilino)pyridine-2-carboxamide
CID 109221648
4-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-2-carbothioamide
CID 62926454
N-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-amine
CID 106561142

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide?
The IUPAC name of 4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide (CID 62926773) is 4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide?
The canonical SMILES for 4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide is NC(=S)c1cc(Nc2ccc(OC(F)F)cc2)ccn1.
What is the InChIKey of 4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide?
The InChIKey is YLLQIKSVKLJXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3OS/c14-13(15)19-10-3-1-8(2-4-10)18-9-5-6-17-11(7-9)12(16)20/h1-7,13H,(H2,16,20)(H,17,18).
What are the key properties of 4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide?
4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide has a molecular weight of 295.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide is sourced from PubChem (CID 62926773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).