3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide

C11H11BrN2O3S2 — CID 107789783

IUPAC3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide
SMILESCC1(C)C(=O)N(c2ccc(C(N)=S)cc2Br)S1(=O)=O
InChIInChI=1S/C11H11BrN2O3S2/c1-11(2)10(15)14(19(11,16)17)8-4-3-6(9(13)18)5-7(8)12/h3-5H,1-2H3,(H2,13,18)
InChIKeyPJXIMVAZGGVJMK-UHFFFAOYSA-N
MW363.26 g/mol
LogP1.54
Rot. Bonds2

About 3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide

3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide (PubChem CID 107789783) has the molecular formula C11H11BrN2O3S2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide
PubChem CID107789783
Molecular FormulaC11H11BrN2O3S2
Molecular Weight363.26 g/mol
Exact Mass361.94
IUPAC Name3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide
SMILESCC1(C)C(=O)N(c2ccc(C(N)=S)cc2Br)S1(=O)=O
InChIInChI=1S/C11H11BrN2O3S2/c1-11(2)10(15)14(19(11,16)17)8-4-3-6(9(13)18)5-7(8)12/h3-5H,1-2H3,(H2,13,18)
InChIKeyPJXIMVAZGGVJMK-UHFFFAOYSA-N
XLogP1.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide (CID 107789783) is 3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide is CC1(C)C(=O)N(c2ccc(C(N)=S)cc2Br)S1(=O)=O.
What is the InChIKey of 3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide?
The InChIKey is PJXIMVAZGGVJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3S2/c1-11(2)10(15)14(19(11,16)17)8-4-3-6(9(13)18)5-7(8)12/h3-5H,1-2H3,(H2,13,18).
What are the key properties of 3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide?
3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide has a molecular weight of 363.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide is sourced from PubChem (CID 107789783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).