3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide

C11H16ClN3O2S2 — CID 114808497

IUPAC3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide
SMILESCC(C)(C)NS(=O)(=O)Nc1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C11H16ClN3O2S2/c1-11(2,3)15-19(16,17)14-9-6-7(10(13)18)4-5-8(9)12/h4-6,14-15H,1-3H3,(H2,13,18)
InChIKeyHJAZIOIDKDIAML-UHFFFAOYSA-N
MW321.86 g/mol
LogP2.02
Rot. Bonds4

About 3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide

3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide (PubChem CID 114808497) has the molecular formula C11H16ClN3O2S2 and a molecular weight of 321.86 g/mol. Its IUPAC name is 3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide
PubChem CID114808497
Molecular FormulaC11H16ClN3O2S2
Molecular Weight321.86 g/mol
Exact Mass321.04
IUPAC Name3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide
SMILESCC(C)(C)NS(=O)(=O)Nc1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C11H16ClN3O2S2/c1-11(2,3)15-19(16,17)14-9-6-7(10(13)18)4-5-8(9)12/h4-6,14-15H,1-3H3,(H2,13,18)
InChIKeyHJAZIOIDKDIAML-UHFFFAOYSA-N
XLogP2.02
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 52.02
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-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide
CID 107790171
4-chloro-3-(sulfamoylamino)benzenecarbothioamide
CID 114959203
4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide
CID 114808498
3-amino-4-(tert-butylsulfamoylamino)benzoic acid
CID 114804764
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide
CID 103414697
3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 106466568
2-N-(tert-butylsulfamoyl)-4-chlorobenzene-1,2-diamine
CID 114804191
4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80694028
4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide
CID 83017427
3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329117
4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80695158

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide?
The IUPAC name of 3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide (CID 114808497) is 3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide is CC(C)(C)NS(=O)(=O)Nc1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide?
The InChIKey is HJAZIOIDKDIAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S2/c1-11(2,3)15-19(16,17)14-9-6-7(10(13)18)4-5-8(9)12/h4-6,14-15H,1-3H3,(H2,13,18).
What are the key properties of 3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide?
3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide has a molecular weight of 321.86 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 114808497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).