4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide

C13H17BrN2OS — CID 80737207

IUPAC4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2ccc(N)c(Br)c2)CCCS1
InChIInChI=1S/C13H17BrN2OS/c1-13(5-2-6-18-13)8-16-12(17)9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8,15H2,1H3,(H,16,17)
InChIKeyDLNLEEZNASEOKY-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.05
Rot. Bonds3

About 4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide

4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide (PubChem CID 80737207) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
PubChem CID80737207
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2ccc(N)c(Br)c2)CCCS1
InChIInChI=1S/C13H17BrN2OS/c1-13(5-2-6-18-13)8-16-12(17)9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8,15H2,1H3,(H,16,17)
InChIKeyDLNLEEZNASEOKY-UHFFFAOYSA-N
XLogP3.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726929
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
2-amino-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80725565
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80528467
6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528541
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113347322
3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 107952902
2-amino-6-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726810
4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide
CID 80737585
4-amino-6-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 81245860
4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide
CID 107032909

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The IUPAC name of 4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide (CID 80737207) is 4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide.
What is the SMILES notation for 4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The canonical SMILES for 4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide is CC1(CNC(=O)c2ccc(N)c(Br)c2)CCCS1.
What is the InChIKey of 4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The InChIKey is DLNLEEZNASEOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-13(5-2-6-18-13)8-16-12(17)9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide?
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide has a molecular weight of 329.26 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide is sourced from PubChem (CID 80737207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).