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

C13H11F2N3S2 — CID 62926401

IUPAC4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2ccccc2SC(F)F)ccn1
InChIInChI=1S/C13H11F2N3S2/c14-13(15)20-11-4-2-1-3-9(11)18-8-5-6-17-10(7-8)12(16)19/h1-7,13H,(H2,16,19)(H,17,18)
InChIKeyAGVILVMJORMDDC-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.77
Rot. Bonds5

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

4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide (PubChem CID 62926401) has the molecular formula C13H11F2N3S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide
PubChem CID62926401
Molecular FormulaC13H11F2N3S2
Molecular Weight311.38 g/mol
Exact Mass311.04
IUPAC Name4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2ccccc2SC(F)F)ccn1
InChIInChI=1S/C13H11F2N3S2/c14-13(15)20-11-4-2-1-3-9(11)18-8-5-6-17-10(7-8)12(16)19/h1-7,13H,(H2,16,19)(H,17,18)
InChIKeyAGVILVMJORMDDC-UHFFFAOYSA-N
XLogP3.77
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.77
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

2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide
CID 107546267
2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide
CID 63519733
4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide
CID 63519381
4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide
CID 62926773
4-(2,2-difluoroethylamino)pyridine-2-carbothioamide
CID 115407232
4-(methylamino)pyridine-2-carbothioamide
CID 62926395
4-(4-propan-2-ylanilino)pyridine-2-carbothioamide
CID 55157612
4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide
CID 107635626
4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide
CID 63669304
4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide
CID 107592479
4-N-[2-(difluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine
CID 80759668
4-(thiophen-3-ylamino)pyridine-2-carbothioamide
CID 66356058

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide?
The IUPAC name of 4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide (CID 62926401) is 4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide?
The canonical SMILES for 4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide is NC(=S)c1cc(Nc2ccccc2SC(F)F)ccn1.
What is the InChIKey of 4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide?
The InChIKey is AGVILVMJORMDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3S2/c14-13(15)20-11-4-2-1-3-9(11)18-8-5-6-17-10(7-8)12(16)19/h1-7,13H,(H2,16,19)(H,17,18).
What are the key properties of 4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide?
4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide has a molecular weight of 311.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide is sourced from PubChem (CID 62926401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).