3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide

C11H13BrN2O2S2 — CID 107789788

IUPAC3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)cc2Br)S(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O2S2/c1-7-5-14(18(15,16)6-7)10-3-2-8(11(13)17)4-9(10)12/h2-4,7H,5-6H2,1H3,(H2,13,17)
InChIKeyMKSZTFVAHMBSFD-UHFFFAOYSA-N
MW349.28 g/mol
LogP1.87
Rot. Bonds2

About 3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide

3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide (PubChem CID 107789788) has the molecular formula C11H13BrN2O2S2 and a molecular weight of 349.28 g/mol. Its IUPAC name is 3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
PubChem CID107789788
Molecular FormulaC11H13BrN2O2S2
Molecular Weight349.28 g/mol
Exact Mass347.96
IUPAC Name3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)cc2Br)S(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O2S2/c1-7-5-14(18(15,16)6-7)10-3-2-8(11(13)17)4-9(10)12/h2-4,7H,5-6H2,1H3,(H2,13,17)
InChIKeyMKSZTFVAHMBSFD-UHFFFAOYSA-N
XLogP1.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide (CID 107789788) is 3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide is CC1CN(c2ccc(C(N)=S)cc2Br)S(=O)(=O)C1.
What is the InChIKey of 3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide?
The InChIKey is MKSZTFVAHMBSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S2/c1-7-5-14(18(15,16)6-7)10-3-2-8(11(13)17)4-9(10)12/h2-4,7H,5-6H2,1H3,(H2,13,17).
What are the key properties of 3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide?
3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide has a molecular weight of 349.28 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzenecarbothioamide is sourced from PubChem (CID 107789788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).