2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide

C9H12FN3O2S2 — CID 114808511

IUPAC2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide
SMILESCCNS(=O)(=O)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C9H12FN3O2S2/c1-2-12-17(14,15)13-8-4-3-6(10)5-7(8)9(11)16/h3-5,12-13H,2H2,1H3,(H2,11,16)
InChIKeyYEWVUEOHGMANQZ-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.73
Rot. Bonds5

About 2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide

2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide (PubChem CID 114808511) has the molecular formula C9H12FN3O2S2 and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide
PubChem CID114808511
Molecular FormulaC9H12FN3O2S2
Molecular Weight277.35 g/mol
Exact Mass277.04
IUPAC Name2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide
SMILESCCNS(=O)(=O)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C9H12FN3O2S2/c1-2-12-17(14,15)13-8-4-3-6(10)5-7(8)9(11)16/h3-5,12-13H,2H2,1H3,(H2,11,16)
InChIKeyYEWVUEOHGMANQZ-UHFFFAOYSA-N
XLogP0.73
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 114808520
5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 82016244
5-fluoro-2-[(4-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82683778
propan-2-yl N-[(2-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
CID 114463692
5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 82015535
5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339147
2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016863
5-fluoro-2-(2-methylpropylsulfamoylamino)benzoic acid
CID 114814357
2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016859
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016998
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 106314594

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide (CID 114808511) is 2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide is CCNS(=O)(=O)Nc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide?
The InChIKey is YEWVUEOHGMANQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2S2/c1-2-12-17(14,15)13-8-4-3-6(10)5-7(8)9(11)16/h3-5,12-13H,2H2,1H3,(H2,11,16).
What are the key properties of 2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide?
2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide has a molecular weight of 277.35 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 114808511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).