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

C13H17BrN2OS — CID 82804146

IUPAC3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1(C)CN(c2ccc(C(N)=S)cc2Br)CCO1
InChIInChI=1S/C13H17BrN2OS/c1-13(2)8-16(5-6-17-13)11-4-3-9(12(15)18)7-10(11)14/h3-4,7H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyMAKXUMCPFJCVBX-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.70
Rot. Bonds2

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

3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide (PubChem CID 82804146) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide
PubChem CID82804146
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1(C)CN(c2ccc(C(N)=S)cc2Br)CCO1
InChIInChI=1S/C13H17BrN2OS/c1-13(2)8-16(5-6-17-13)11-4-3-9(12(15)18)7-10(11)14/h3-4,7H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyMAKXUMCPFJCVBX-UHFFFAOYSA-N
XLogP2.70
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.70
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-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide (CID 82804146) is 3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide is CC1(C)CN(c2ccc(C(N)=S)cc2Br)CCO1.
What is the InChIKey of 3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide?
The InChIKey is MAKXUMCPFJCVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-13(2)8-16(5-6-17-13)11-4-3-9(12(15)18)7-10(11)14/h3-4,7H,5-6,8H2,1-2H3,(H2,15,18).
What are the key properties of 3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide?
3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide has a molecular weight of 329.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 82804146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).