2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide

C13H14BrN3O2S2 — CID 116784591

IUPAC2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H14BrN3O2S2/c1-2-11(13(15)20)21(18,19)17-10-5-3-4-8-6-9(14)7-16-12(8)10/h3-7,11,17H,2H2,1H3,(H2,15,20)
InChIKeyBYCVZJNEOAMXEV-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.80
Rot. Bonds5

About 2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide

2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide (PubChem CID 116784591) has the molecular formula C13H14BrN3O2S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide.

Molecular Properties

Compound Name2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide
PubChem CID116784591
Molecular FormulaC13H14BrN3O2S2
Molecular Weight388.31 g/mol
Exact Mass386.97
IUPAC Name2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)Nc1cccc2cc(Br)cnc12
InChIInChI=1S/C13H14BrN3O2S2/c1-2-11(13(15)20)21(18,19)17-10-5-3-4-8-6-9(14)7-16-12(8)10/h3-7,11,17H,2H2,1H3,(H2,15,20)
InChIKeyBYCVZJNEOAMXEV-UHFFFAOYSA-N
XLogP2.80
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.80
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

N-(3-bromoquinolin-8-yl)-1-cyanopropane-1-sulfonamide
CID 116784566
methyl 2-[(3-bromoquinolin-8-yl)sulfamoyl]propanoate
CID 116784844
3-bromo-N-(propylsulfamoyl)quinolin-8-amine
CID 114808997
3-bromo-N-pentan-3-ylquinolin-8-amine
CID 116783436
N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide
CID 116784582
N-(3-bromoquinolin-8-yl)-1-cyanomethanesulfonamide
CID 116784565
N-(3-bromoquinolin-8-yl)-2-methoxyethanesulfonamide
CID 116784850
N-(3-bromoquinolin-8-yl)-2-propan-2-yloxyethanesulfonamide
CID 116784833
ethyl 2-[(3-bromoquinolin-8-yl)amino]pentanoate
CID 116784288
2-(aminomethyl)-N-(3-bromoquinolin-8-yl)-2-ethylbutanamide
CID 116784341
ethyl 3-[(3-bromoquinolin-8-yl)amino]butanoate
CID 116784151
N-(3-bromoquinolin-8-yl)cyclopentanesulfonamide
CID 105361206

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide?
The IUPAC name of 2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide (CID 116784591) is 2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide.
What is the SMILES notation for 2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide?
The canonical SMILES for 2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide is CCC(C(N)=S)S(=O)(=O)Nc1cccc2cc(Br)cnc12.
What is the InChIKey of 2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide?
The InChIKey is BYCVZJNEOAMXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S2/c1-2-11(13(15)20)21(18,19)17-10-5-3-4-8-6-9(14)7-16-12(8)10/h3-7,11,17H,2H2,1H3,(H2,15,20).
What are the key properties of 2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide?
2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide has a molecular weight of 388.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromoquinolin-8-yl)sulfamoyl]butanethioamide is sourced from PubChem (CID 116784591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).