4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide

C13H12FN3S — CID 114254846

IUPAC4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(Nc2cncc(F)c2)ccc1C(N)=S
InChIInChI=1S/C13H12FN3S/c1-8-4-10(2-3-12(8)13(15)18)17-11-5-9(14)6-16-7-11/h2-7,17H,1H3,(H2,15,18)
InChIKeyZXNHOZDLBZVVKO-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.91
Rot. Bonds3

About 4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide

4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide (PubChem CID 114254846) has the molecular formula C13H12FN3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
PubChem CID114254846
Molecular FormulaC13H12FN3S
Molecular Weight261.32 g/mol
Exact Mass261.07
IUPAC Name4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(Nc2cncc(F)c2)ccc1C(N)=S
InChIInChI=1S/C13H12FN3S/c1-8-4-10(2-3-12(8)13(15)18)17-11-5-9(14)6-16-7-11/h2-7,17H,1H3,(H2,15,18)
InChIKeyZXNHOZDLBZVVKO-UHFFFAOYSA-N
XLogP2.91
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.91
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

2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
CID 82795390
2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 81276848
4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107585632
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
2-methyl-4-(3-methylanilino)benzenecarbothioamide
CID 81279626
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839
4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277
4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide
CID 81278869
4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide
CID 81276168
2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644943
2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
CID 115368090

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide (CID 114254846) is 4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide is Cc1cc(Nc2cncc(F)c2)ccc1C(N)=S.
What is the InChIKey of 4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide?
The InChIKey is ZXNHOZDLBZVVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-8-4-10(2-3-12(8)13(15)18)17-11-5-9(14)6-16-7-11/h2-7,17H,1H3,(H2,15,18).
What are the key properties of 4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide?
4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide has a molecular weight of 261.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 114254846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).