4-bromo-2-(butylsulfonylamino)benzenecarbothioamide

C11H15BrN2O2S2 — CID 107798991

IUPAC4-bromo-2-(butylsulfonylamino)benzenecarbothioamide
SMILESCCCCS(=O)(=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C11H15BrN2O2S2/c1-2-3-6-18(15,16)14-10-7-8(12)4-5-9(10)11(13)17/h4-5,7,14H,2-3,6H2,1H3,(H2,13,17)
InChIKeySAAPQDSEWDSWEX-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.63
Rot. Bonds6

About 4-bromo-2-(butylsulfonylamino)benzenecarbothioamide

4-bromo-2-(butylsulfonylamino)benzenecarbothioamide (PubChem CID 107798991) has the molecular formula C11H15BrN2O2S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 4-bromo-2-(butylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(butylsulfonylamino)benzenecarbothioamide
PubChem CID107798991
Molecular FormulaC11H15BrN2O2S2
Molecular Weight351.29 g/mol
Exact Mass349.98
IUPAC Name4-bromo-2-(butylsulfonylamino)benzenecarbothioamide
SMILESCCCCS(=O)(=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C11H15BrN2O2S2/c1-2-3-6-18(15,16)14-10-7-8(12)4-5-9(10)11(13)17/h4-5,7,14H,2-3,6H2,1H3,(H2,13,17)
InChIKeySAAPQDSEWDSWEX-UHFFFAOYSA-N
XLogP2.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
CID 107799023
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
N-(4-bromo-2-fluorophenyl)butane-1-sulfonamide
CID 6468897
4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide
CID 107799032
2-(butylsulfonylamino)benzamide
CID 17376030
4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 107799016
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
CID 114903357
N-(2-amino-4-bromophenyl)propane-1-sulfonamide
CID 29008435
N-(5-bromo-2-oxo-1H-pyridin-3-yl)butane-1-sulfonamide
CID 84569913
N-[2-(6-amino-2-oxohexanoyl)-4-bromophenyl]octane-1-sulfonamide
CID 160958579

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(butylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(butylsulfonylamino)benzenecarbothioamide (CID 107798991) is 4-bromo-2-(butylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(butylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(butylsulfonylamino)benzenecarbothioamide is CCCCS(=O)(=O)Nc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-(butylsulfonylamino)benzenecarbothioamide?
The InChIKey is SAAPQDSEWDSWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S2/c1-2-3-6-18(15,16)14-10-7-8(12)4-5-9(10)11(13)17/h4-5,7,14H,2-3,6H2,1H3,(H2,13,17).
What are the key properties of 4-bromo-2-(butylsulfonylamino)benzenecarbothioamide?
4-bromo-2-(butylsulfonylamino)benzenecarbothioamide has a molecular weight of 351.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(butylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 107798991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).