3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide

C13H11F2N3S — CID 81285598

IUPAC3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
SMILESCc1ccncc1Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H11F2N3S/c1-7-2-3-17-6-11(7)18-12-9(14)4-8(13(16)19)5-10(12)15/h2-6,18H,1H3,(H2,16,19)
InChIKeyOTYSUUDYRMHJIZ-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.05
Rot. Bonds3

About 3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide

3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide (PubChem CID 81285598) has the molecular formula C13H11F2N3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
PubChem CID81285598
Molecular FormulaC13H11F2N3S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
SMILESCc1ccncc1Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H11F2N3S/c1-7-2-3-17-6-11(7)18-12-9(14)4-8(13(16)19)5-10(12)15/h2-6,18H,1H3,(H2,16,19)
InChIKeyOTYSUUDYRMHJIZ-UHFFFAOYSA-N
XLogP3.05
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 55202273
4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286283
4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286157
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107635458
3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 81285568
4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 81285280
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441
3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide
CID 83087296
4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 107612233
4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide
CID 107635599
3,4,5-trifluoro-N-(4-methyl-3-pyridinyl)benzamide
CID 63327399

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide (CID 81285598) is 3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide is Cc1ccncc1Nc1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The InChIKey is OTYSUUDYRMHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3S/c1-7-2-3-17-6-11(7)18-12-9(14)4-8(13(16)19)5-10(12)15/h2-6,18H,1H3,(H2,16,19).
What are the key properties of 3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide?
3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide has a molecular weight of 279.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide is sourced from PubChem (CID 81285598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).