2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide

C13H17BrN2S2 — CID 107278137

IUPAC2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide
SMILESCC1SCCN(c2ccc(C(N)=S)c(Br)c2)C1C
InChIInChI=1S/C13H17BrN2S2/c1-8-9(2)18-6-5-16(8)10-3-4-11(13(15)17)12(14)7-10/h3-4,7-9H,5-6H2,1-2H3,(H2,15,17)
InChIKeyZLDFVSXCSZFYNJ-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.41
Rot. Bonds2

About 2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide

2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide (PubChem CID 107278137) has the molecular formula C13H17BrN2S2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide
PubChem CID107278137
Molecular FormulaC13H17BrN2S2
Molecular Weight345.33 g/mol
Exact Mass344.00
IUPAC Name2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide
SMILESCC1SCCN(c2ccc(C(N)=S)c(Br)c2)C1C
InChIInChI=1S/C13H17BrN2S2/c1-8-9(2)18-6-5-16(8)10-3-4-11(13(15)17)12(14)7-10/h3-4,7-9H,5-6H2,1-2H3,(H2,15,17)
InChIKeyZLDFVSXCSZFYNJ-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 107277380
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
4-(2,3-dimethylthiomorpholin-4-yl)-N'-hydroxypyridine-2-carboximidamide
CID 136929458
(1S)-1-[4-(2,3-dimethylthiomorpholin-4-yl)phenyl]ethanol
CID 104874578
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
CID 107277995
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
5-bromo-4-(2,3-dimethylthiomorpholin-4-yl)pyridin-3-amine
CID 103518532
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 112736135

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide (CID 107278137) is 2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide is CC1SCCN(c2ccc(C(N)=S)c(Br)c2)C1C.
What is the InChIKey of 2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide?
The InChIKey is ZLDFVSXCSZFYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S2/c1-8-9(2)18-6-5-16(8)10-3-4-11(13(15)17)12(14)7-10/h3-4,7-9H,5-6H2,1-2H3,(H2,15,17).
What are the key properties of 2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide?
2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide has a molecular weight of 345.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 107278137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).