2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide

C13H18FN3O2S2 — CID 63289015

IUPAC2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NCCN2CCCC2)ccc1F
InChIInChI=1S/C13H18FN3O2S2/c14-12-4-3-10(9-11(12)13(15)20)21(18,19)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8H2,(H2,15,20)
InChIKeyVQAXTISBMSCJSN-UHFFFAOYSA-N
MW331.44 g/mol
LogP0.83
Rot. Bonds6

About 2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide

2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide (PubChem CID 63289015) has the molecular formula C13H18FN3O2S2 and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide
PubChem CID63289015
Molecular FormulaC13H18FN3O2S2
Molecular Weight331.44 g/mol
Exact Mass331.08
IUPAC Name2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NCCN2CCCC2)ccc1F
InChIInChI=1S/C13H18FN3O2S2/c14-12-4-3-10(9-11(12)13(15)20)21(18,19)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8H2,(H2,15,20)
InChIKeyVQAXTISBMSCJSN-UHFFFAOYSA-N
XLogP0.83
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339
2-methoxy-5-(3-pyrrolidin-1-ylpropylsulfamoyl)benzamide
CID 53499321
2-[(3-carbamothioyl-4-fluorophenyl)sulfonylamino]-N-cyclopropylacetamide
CID 63288468
2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63824301
3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride
CID 114958196
4-chloro-2-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206353
3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 697764
4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60656162
2-fluoro-5-[(1-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 63288656
(3S)-1-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidine-3-carboxamide
CID 95155929
3,4-difluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42428630
3-bromo-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206357

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide (CID 63289015) is 2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide is NC(=S)c1cc(S(=O)(=O)NCCN2CCCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide?
The InChIKey is VQAXTISBMSCJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S2/c14-12-4-3-10(9-11(12)13(15)20)21(18,19)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8H2,(H2,15,20).
What are the key properties of 2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide?
2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide has a molecular weight of 331.44 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 63289015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).