4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide

C10H14BrN3O2S2 — CID 106339245

IUPAC4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
SMILESCNS(=O)(=O)CCNc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C10H14BrN3O2S2/c1-13-18(15,16)5-4-14-9-6-7(11)2-3-8(9)10(12)17/h2-3,6,13-14H,4-5H2,1H3,(H2,12,17)
InChIKeyIGQNEPNHPSZYEJ-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.04
Rot. Bonds6

About 4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide

4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide (PubChem CID 106339245) has the molecular formula C10H14BrN3O2S2 and a molecular weight of 352.28 g/mol. Its IUPAC name is 4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
PubChem CID106339245
Molecular FormulaC10H14BrN3O2S2
Molecular Weight352.28 g/mol
Exact Mass350.97
IUPAC Name4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
SMILESCNS(=O)(=O)CCNc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C10H14BrN3O2S2/c1-13-18(15,16)5-4-14-9-6-7(11)2-3-8(9)10(12)17/h2-3,6,13-14H,4-5H2,1H3,(H2,12,17)
InChIKeyIGQNEPNHPSZYEJ-UHFFFAOYSA-N
XLogP1.04
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339147
5-bromo-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342777
3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 114903494
4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
CID 114903357
4-bromo-2-(butylsulfonylamino)benzenecarbothioamide
CID 107798991
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
CID 107799023
2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
CID 114175304
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
CID 114905463
3-[2-(methylsulfamoyl)ethylamino]pyridine-2-carbothioamide
CID 106339198

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide (CID 106339245) is 4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide is CNS(=O)(=O)CCNc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide?
The InChIKey is IGQNEPNHPSZYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2S2/c1-13-18(15,16)5-4-14-9-6-7(11)2-3-8(9)10(12)17/h2-3,6,13-14H,4-5H2,1H3,(H2,12,17).
What are the key properties of 4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide?
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide has a molecular weight of 352.28 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106339245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).