3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide

C13H16BrNOS — CID 81471867

IUPAC3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide
SMILESCc1ccc(C(=O)N(C)C2CCSC2)cc1Br
InChIInChI=1S/C13H16BrNOS/c1-9-3-4-10(7-12(9)14)13(16)15(2)11-5-6-17-8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyOIWZSIWBNTVXPX-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.34
Rot. Bonds2

About 3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide

3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide (PubChem CID 81471867) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide
PubChem CID81471867
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide
SMILESCc1ccc(C(=O)N(C)C2CCSC2)cc1Br
InChIInChI=1S/C13H16BrNOS/c1-9-3-4-10(7-12(9)14)13(16)15(2)11-5-6-17-8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyOIWZSIWBNTVXPX-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-N,4-dimethyl-N-(thiolan-3-yl)benzamide
CID 43296951
4-hydrazinyl-N,3-dimethyl-N-(thiolan-3-yl)benzamide
CID 63212671
3-bromo-N,4-dimethyl-N-(4-oxocyclohexyl)benzamide
CID 81471710
N,3-dimethyl-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 63210524
3-amino-4-fluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 43437025
4-amino-3-fluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 62679843
3-amino-4-chloro-N-methyl-N-(thiolan-3-yl)benzamide
CID 43296251
3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
CID 103428743
N,2,3-trimethyl-N-(thiolan-3-yl)-1H-indole-5-carboxamide
CID 43582046
3-iodo-N-methyl-N-(thiolan-3-yl)benzamide
CID 55137571
3-bromo-N,4-dimethyl-N-piperidin-3-ylbenzamide
CID 81476273
3-amino-N-methyl-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682848

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide?
The IUPAC name of 3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide (CID 81471867) is 3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide is Cc1ccc(C(=O)N(C)C2CCSC2)cc1Br.
What is the InChIKey of 3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide?
The InChIKey is OIWZSIWBNTVXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9-3-4-10(7-12(9)14)13(16)15(2)11-5-6-17-8-11/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of 3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide?
3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide has a molecular weight of 314.25 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 81471867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).