4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide

C10H14BrN3O2S2 — CID 107799023

IUPAC4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
SMILESCCCNS(=O)(=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C10H14BrN3O2S2/c1-2-5-13-18(15,16)14-9-6-7(11)3-4-8(9)10(12)17/h3-4,6,13-14H,2,5H2,1H3,(H2,12,17)
InChIKeyLLYAWYLNNUQQPB-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.74
Rot. Bonds6

About 4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide

4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide (PubChem CID 107799023) has the molecular formula C10H14BrN3O2S2 and a molecular weight of 352.28 g/mol. Its IUPAC name is 4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
PubChem CID107799023
Molecular FormulaC10H14BrN3O2S2
Molecular Weight352.28 g/mol
Exact Mass350.97
IUPAC Name4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
SMILESCCCNS(=O)(=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C10H14BrN3O2S2/c1-2-5-13-18(15,16)14-9-6-7(11)3-4-8(9)10(12)17/h3-4,6,13-14H,2,5H2,1H3,(H2,12,17)
InChIKeyLLYAWYLNNUQQPB-UHFFFAOYSA-N
XLogP1.74
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.74
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

4-bromo-2-(propylsulfamoylamino)benzoic acid
CID 114805702
4-bromo-2-(butylsulfonylamino)benzenecarbothioamide
CID 107798991
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
4-bromo-2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]benzenecarbothioamide
CID 107799032
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide
CID 114815307
4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 107799016
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
CID 114903357
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide
CID 114815185

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide (CID 107799023) is 4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide is CCCNS(=O)(=O)Nc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide?
The InChIKey is LLYAWYLNNUQQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2S2/c1-2-5-13-18(15,16)14-9-6-7(11)3-4-8(9)10(12)17/h3-4,6,13-14H,2,5H2,1H3,(H2,12,17).
What are the key properties of 4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide?
4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide has a molecular weight of 352.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide is sourced from PubChem (CID 107799023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).