4-(2-fluoroanilino)-2-methylbenzenecarbothioamide

C14H13FN2S — CID 81279277

IUPAC4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
SMILESCc1cc(Nc2ccccc2F)ccc1C(N)=S
InChIInChI=1S/C14H13FN2S/c1-9-8-10(6-7-11(9)14(16)18)17-13-5-3-2-4-12(13)15/h2-8,17H,1H3,(H2,16,18)
InChIKeyWEVTUOQSWDBGSH-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.51
Rot. Bonds3

About 4-(2-fluoroanilino)-2-methylbenzenecarbothioamide

4-(2-fluoroanilino)-2-methylbenzenecarbothioamide (PubChem CID 81279277) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(2-fluoroanilino)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
PubChem CID81279277
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
SMILESCc1cc(Nc2ccccc2F)ccc1C(N)=S
InChIInChI=1S/C14H13FN2S/c1-9-8-10(6-7-11(9)14(16)18)17-13-5-3-2-4-12(13)15/h2-8,17H,1H3,(H2,16,18)
InChIKeyWEVTUOQSWDBGSH-UHFFFAOYSA-N
XLogP3.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644943
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 81279604
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839
2-methyl-4-(3-methylanilino)benzenecarbothioamide
CID 81279626
2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide
CID 107928920
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
CID 114254846
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
2-(2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 61175770
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
CID 115368090

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroanilino)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(2-fluoroanilino)-2-methylbenzenecarbothioamide (CID 81279277) is 4-(2-fluoroanilino)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2-fluoroanilino)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2-fluoroanilino)-2-methylbenzenecarbothioamide is Cc1cc(Nc2ccccc2F)ccc1C(N)=S.
What is the InChIKey of 4-(2-fluoroanilino)-2-methylbenzenecarbothioamide?
The InChIKey is WEVTUOQSWDBGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S/c1-9-8-10(6-7-11(9)14(16)18)17-13-5-3-2-4-12(13)15/h2-8,17H,1H3,(H2,16,18).
What are the key properties of 4-(2-fluoroanilino)-2-methylbenzenecarbothioamide?
4-(2-fluoroanilino)-2-methylbenzenecarbothioamide has a molecular weight of 260.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroanilino)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81279277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).