3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide

C11H16BrN3O2S2 — CID 107790171

IUPAC3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide
SMILESCC(C)(C)NS(=O)(=O)Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C11H16BrN3O2S2/c1-11(2,3)15-19(16,17)14-9-5-4-7(10(13)18)6-8(9)12/h4-6,14-15H,1-3H3,(H2,13,18)
InChIKeyYJYJWZYNLAHAJE-UHFFFAOYSA-N
MW366.31 g/mol
LogP2.13
Rot. Bonds4

About 3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide

3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide (PubChem CID 107790171) has the molecular formula C11H16BrN3O2S2 and a molecular weight of 366.31 g/mol. Its IUPAC name is 3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide
PubChem CID107790171
Molecular FormulaC11H16BrN3O2S2
Molecular Weight366.31 g/mol
Exact Mass364.99
IUPAC Name3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide
SMILESCC(C)(C)NS(=O)(=O)Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C11H16BrN3O2S2/c1-11(2,3)15-19(16,17)14-9-5-4-7(10(13)18)6-8(9)12/h4-6,14-15H,1-3H3,(H2,13,18)
InChIKeyYJYJWZYNLAHAJE-UHFFFAOYSA-N
XLogP2.13
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 52.13
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

3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide
CID 114808497
2-bromo-N-(tert-butylsulfamoyl)-4-fluoroaniline
CID 104516960
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
3-amino-4-(tert-butylsulfamoylamino)benzoic acid
CID 114804764
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29287537
3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
CID 83015687
5-bromo-2-(tert-butylsulfamoylamino)benzonitrile
CID 114808012
4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808728

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide (CID 107790171) is 3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide is CC(C)(C)NS(=O)(=O)Nc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide?
The InChIKey is YJYJWZYNLAHAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2S2/c1-11(2,3)15-19(16,17)14-9-5-4-7(10(13)18)6-8(9)12/h4-6,14-15H,1-3H3,(H2,13,18).
What are the key properties of 3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide?
3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide has a molecular weight of 366.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide is sourced from PubChem (CID 107790171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).