2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide

C9H12FN3O2S2 — CID 83016871

IUPAC2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide
SMILESCN(C)NS(=O)(=O)c1cccc(F)c1C(N)=S
InChIInChI=1S/C9H12FN3O2S2/c1-13(2)12-17(14,15)7-5-3-4-6(10)8(7)9(11)16/h3-5,12H,1-2H3,(H2,11,16)
InChIKeySOWVWMHKHHCHGU-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.21
Rot. Bonds4

About 2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide

2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide (PubChem CID 83016871) has the molecular formula C9H12FN3O2S2 and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide
PubChem CID83016871
Molecular FormulaC9H12FN3O2S2
Molecular Weight277.35 g/mol
Exact Mass277.04
IUPAC Name2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide
SMILESCN(C)NS(=O)(=O)c1cccc(F)c1C(N)=S
InChIInChI=1S/C9H12FN3O2S2/c1-13(2)12-17(14,15)7-5-3-4-6(10)8(7)9(11)16/h3-5,12H,1-2H3,(H2,11,16)
InChIKeySOWVWMHKHHCHGU-UHFFFAOYSA-N
XLogP0.21
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide
CID 115407199
2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399377
2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 64517889
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
CID 79181214
2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
CID 106669519
3-chloro-4-(dimethylaminosulfamoyl)benzenecarbothioamide
CID 113370429
2-(2-carbamothioyl-3-fluoroanilino)-2-methylpropanamide
CID 79519748
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide
CID 43581042
3-fluoro-N',N'-dimethylpyridine-2-sulfonohydrazide
CID 103300356
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 64598521
N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide
CID 104519330

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide (CID 83016871) is 2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide is CN(C)NS(=O)(=O)c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide?
The InChIKey is SOWVWMHKHHCHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2S2/c1-13(2)12-17(14,15)7-5-3-4-6(10)8(7)9(11)16/h3-5,12H,1-2H3,(H2,11,16).
What are the key properties of 2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide?
2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide has a molecular weight of 277.35 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 83016871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).