3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide

C13H11F2N3OS — CID 114288155

IUPAC3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H11F2N3OS/c14-13(15)19-9-3-1-8(2-4-9)18-11-7-17-6-5-10(11)12(16)20/h1-7,13,18H,(H2,16,20)
InChIKeySLMSBOMTCYZOKO-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.06
Rot. Bonds5

About 3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide

3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide (PubChem CID 114288155) has the molecular formula C13H11F2N3OS and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide
PubChem CID114288155
Molecular FormulaC13H11F2N3OS
Molecular Weight295.31 g/mol
Exact Mass295.06
IUPAC Name3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H11F2N3OS/c14-13(15)19-9-3-1-8(2-4-9)18-11-7-17-6-5-10(11)12(16)20/h1-7,13,18H,(H2,16,20)
InChIKeySLMSBOMTCYZOKO-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

3-anilinopyridine-4-carbothioamide
CID 114287995
3-(pyrimidin-5-ylamino)pyridine-4-carbothioamide
CID 107588810
4-[4-(difluoromethoxy)anilino]pyridine-2-carbothioamide
CID 62926773
3-(3,5-dimethylanilino)pyridine-4-carbothioamide
CID 113269508
3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide
CID 114288045
3-(2-propan-2-ylanilino)pyridine-4-carbothioamide
CID 114288058
3-(quinolin-8-ylamino)pyridine-4-carbothioamide
CID 114288039
3-(2,4-dichloroanilino)pyridine-4-carbothioamide
CID 114288050
3-(2,4-dimethylanilino)pyridine-4-carbothioamide
CID 114288096
3-(butan-2-ylamino)pyridine-4-carbothioamide
CID 114288006
3-(2,2,3,3-tetrafluoropropylamino)pyridine-4-carbothioamide
CID 106292919
3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide?
The IUPAC name of 3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide (CID 114288155) is 3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide is NC(=S)c1ccncc1Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide?
The InChIKey is SLMSBOMTCYZOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3OS/c14-13(15)19-9-3-1-8(2-4-9)18-11-7-17-6-5-10(11)12(16)20/h1-7,13,18H,(H2,16,20).
What are the key properties of 3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide?
3-[4-(difluoromethoxy)anilino]pyridine-4-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 3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).