4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide

C12H17BrN2O2S2 — CID 114903357

IUPAC4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
SMILESCC(C)(CNc1cc(Br)ccc1C(N)=S)S(C)(=O)=O
InChIInChI=1S/C12H17BrN2O2S2/c1-12(2,19(3,16)17)7-15-10-6-8(13)4-5-9(10)11(14)18/h4-6,15H,7H2,1-3H3,(H2,14,18)
InChIKeyPEEVSHCIUXLBJJ-UHFFFAOYSA-N
MW365.32 g/mol
LogP2.32
Rot. Bonds5

About 4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide

4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide (PubChem CID 114903357) has the molecular formula C12H17BrN2O2S2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
PubChem CID114903357
Molecular FormulaC12H17BrN2O2S2
Molecular Weight365.32 g/mol
Exact Mass363.99
IUPAC Name4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
SMILESCC(C)(CNc1cc(Br)ccc1C(N)=S)S(C)(=O)=O
InChIInChI=1S/C12H17BrN2O2S2/c1-12(2,19(3,16)17)7-15-10-6-8(13)4-5-9(10)11(14)18/h4-6,15H,7H2,1-3H3,(H2,14,18)
InChIKeyPEEVSHCIUXLBJJ-UHFFFAOYSA-N
XLogP2.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.32
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

4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
CID 114142934
4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 114903264
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
4-bromo-2-(butylsulfonylamino)benzenecarbothioamide
CID 107798991
4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
CID 107799023
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide
CID 107798759
4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide
CID 107164143
4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79676470
3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 114903494

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide (CID 114903357) is 4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide is CC(C)(CNc1cc(Br)ccc1C(N)=S)S(C)(=O)=O.
What is the InChIKey of 4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide?
The InChIKey is PEEVSHCIUXLBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S2/c1-12(2,19(3,16)17)7-15-10-6-8(13)4-5-9(10)11(14)18/h4-6,15H,7H2,1-3H3,(H2,14,18).
What are the key properties of 4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide?
4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide has a molecular weight of 365.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114903357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).