2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide

C12H13FN4O2S2 — CID 82016863

IUPAC2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
SMILESCCn1cnc(S(=O)(=O)Nc2ccc(F)cc2C(N)=S)c1
InChIInChI=1S/C12H13FN4O2S2/c1-2-17-6-11(15-7-17)21(18,19)16-10-4-3-8(13)5-9(10)12(14)20/h3-7,16H,2H2,1H3,(H2,14,20)
InChIKeyMAVXZGKSNNTGFX-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.48
Rot. Bonds5

About 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide

2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide (PubChem CID 82016863) has the molecular formula C12H13FN4O2S2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
PubChem CID82016863
Molecular FormulaC12H13FN4O2S2
Molecular Weight328.39 g/mol
Exact Mass328.05
IUPAC Name2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
SMILESCCn1cnc(S(=O)(=O)Nc2ccc(F)cc2C(N)=S)c1
InChIInChI=1S/C12H13FN4O2S2/c1-2-17-6-11(15-7-17)21(18,19)16-10-4-3-8(13)5-9(10)12(14)20/h3-7,16H,2H2,1H3,(H2,14,20)
InChIKeyMAVXZGKSNNTGFX-UHFFFAOYSA-N
XLogP1.48
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide 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

N-(2-bromo-5-fluorophenyl)-1-ethylimidazole-4-sulfonamide
CID 103752880
3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808694
5-fluoro-2-[(4-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82683778
2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide
CID 114808511
1-ethyl-N-(3-fluoro-4-hydroxyphenyl)imidazole-4-sulfonamide
CID 79372689
N-(2-amino-5-methoxyphenyl)-1-ethylimidazole-4-sulfonamide
CID 79372788
2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 106314594
1-ethyl-N-(2-hydroxy-4-nitrophenyl)imidazole-4-sulfonamide
CID 107745907
5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 82016244
N-(5-amino-2-methoxyphenyl)-1-ethylimidazole-4-sulfonamide
CID 79372834
N-(2-chloro-4-cyanophenyl)-1-ethylimidazole-4-sulfonamide
CID 103791860
2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016859

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide (CID 82016863) is 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide is CCn1cnc(S(=O)(=O)Nc2ccc(F)cc2C(N)=S)c1.
What is the InChIKey of 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The InChIKey is MAVXZGKSNNTGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S2/c1-2-17-6-11(15-7-17)21(18,19)16-10-4-3-8(13)5-9(10)12(14)20/h3-7,16H,2H2,1H3,(H2,14,20).
What are the key properties of 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide has a molecular weight of 328.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 82016863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).