4-amino-2-fluorobenzenecarbothioamide

C7H7FN2S — CID 91875250

IUPAC4-amino-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N)cc1F
InChIInChI=1S/C7H7FN2S/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H2,10,11)
InChIKeyOXJPBMASQQPAQG-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.04
Rot. Bonds1

About 4-amino-2-fluorobenzenecarbothioamide

4-amino-2-fluorobenzenecarbothioamide (PubChem CID 91875250) has the molecular formula C7H7FN2S and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-amino-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-amino-2-fluorobenzenecarbothioamide
PubChem CID91875250
Molecular FormulaC7H7FN2S
Molecular Weight170.21 g/mol
Exact Mass170.03
IUPAC Name4-amino-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N)cc1F
InChIInChI=1S/C7H7FN2S/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H2,10,11)
InChIKeyOXJPBMASQQPAQG-UHFFFAOYSA-N
XLogP1.04
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluorobenzenecarbothioamide
CID 2781868
1-(4-amino-2-fluorophenyl)ethanone
CID 14621110
N-(4-carbamothioyl-3-fluorophenyl)formamide
CID 130729707
carbamoyl 4-amino-2-fluorobenzoate
CID 88539668
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
1-(4-amino-2-fluorophenyl)ethanone;hydrochloride
CID 118817764
2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 115368225
3-fluoro-4-[1-(methylamino)ethenyl]aniline
CID 59420225
4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 102853938
1-(4-amino-2-fluorophenyl)-2-chloroethanone;ethane
CID 142097721
4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
CID 115367915
2-fluoro-5-hydroxybenzenecarbothioamide
CID 91875255

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-amino-2-fluorobenzenecarbothioamide (CID 91875250) is 4-amino-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-amino-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-amino-2-fluorobenzenecarbothioamide is NC(=S)c1ccc(N)cc1F.
What is the InChIKey of 4-amino-2-fluorobenzenecarbothioamide?
The InChIKey is OXJPBMASQQPAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2S/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H2,10,11).
What are the key properties of 4-amino-2-fluorobenzenecarbothioamide?
4-amino-2-fluorobenzenecarbothioamide has a molecular weight of 170.21 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 91875250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).