2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide

C11H11FN4S — CID 79779455

IUPAC2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide
SMILESCn1ccc(Nc2cccc(F)c2C(N)=S)n1
InChIInChI=1S/C11H11FN4S/c1-16-6-5-9(15-16)14-8-4-2-3-7(12)10(8)11(13)17/h2-6H,1H3,(H2,13,17)(H,14,15)
InChIKeyXJBNTPNUWAABGO-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.94
Rot. Bonds3

About 2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide

2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide (PubChem CID 79779455) has the molecular formula C11H11FN4S and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide
PubChem CID79779455
Molecular FormulaC11H11FN4S
Molecular Weight250.30 g/mol
Exact Mass250.07
IUPAC Name2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide
SMILESCn1ccc(Nc2cccc(F)c2C(N)=S)n1
InChIInChI=1S/C11H11FN4S/c1-16-6-5-9(15-16)14-8-4-2-3-7(12)10(8)11(13)17/h2-6H,1H3,(H2,13,17)(H,14,15)
InChIKeyXJBNTPNUWAABGO-UHFFFAOYSA-N
XLogP1.94
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
CID 79520418
2-fluoro-6-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644915
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 115990211
2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide
CID 114253632
2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 19619185
2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide
CID 79513512
2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
CID 79512650
2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide
CID 79516459
2-bromo-6-fluoro-N-(1-methylpyrazol-3-yl)benzamide
CID 115678259
2-chloro-6-fluoro-N-(1-methylpyrazol-3-yl)benzamide
CID 51228899
2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
CID 113412861
2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide
CID 79513326

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide (CID 79779455) is 2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide is Cn1ccc(Nc2cccc(F)c2C(N)=S)n1.
What is the InChIKey of 2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide?
The InChIKey is XJBNTPNUWAABGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4S/c1-16-6-5-9(15-16)14-8-4-2-3-7(12)10(8)11(13)17/h2-6H,1H3,(H2,13,17)(H,14,15).
What are the key properties of 2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide?
2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide has a molecular weight of 250.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 79779455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).