3-bromo-N-(thian-4-ylmethyl)benzamide

C13H16BrNOS — CID 115625137

IUPAC3-bromo-N-(thian-4-ylmethyl)benzamide
SMILESO=C(NCC1CCSCC1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNOS/c14-12-3-1-2-11(8-12)13(16)15-9-10-4-6-17-7-5-10/h1-3,8,10H,4-7,9H2,(H,15,16)
InChIKeyURIWMAXADXLAEO-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.32
Rot. Bonds3

About 3-bromo-N-(thian-4-ylmethyl)benzamide

3-bromo-N-(thian-4-ylmethyl)benzamide (PubChem CID 115625137) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 3-bromo-N-(thian-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(thian-4-ylmethyl)benzamide
PubChem CID115625137
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name3-bromo-N-(thian-4-ylmethyl)benzamide
SMILESO=C(NCC1CCSCC1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNOS/c14-12-3-1-2-11(8-12)13(16)15-9-10-4-6-17-7-5-10/h1-3,8,10H,4-7,9H2,(H,15,16)
InChIKeyURIWMAXADXLAEO-UHFFFAOYSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide
CID 115749078
3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
1-(3-bromophenyl)-2-(thian-4-yl)ethanone
CID 83136559
5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
CID 113235380
3-bromo-N-(oxiran-2-ylmethyl)benzamide
CID 102548436
2-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625164
4-(aminomethyl)-N-(thian-4-ylmethyl)benzamide
CID 113264057
6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide
CID 103889926
5-iodo-N-(thian-4-ylmethyl)thiophene-3-carboxamide
CID 115625132
2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide
CID 115625144
3-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524561
3-bromo-N-(2-chloro-2-cyclopropylethyl)benzamide
CID 114305198

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(thian-4-ylmethyl)benzamide?
The IUPAC name of 3-bromo-N-(thian-4-ylmethyl)benzamide (CID 115625137) is 3-bromo-N-(thian-4-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-N-(thian-4-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-N-(thian-4-ylmethyl)benzamide is O=C(NCC1CCSCC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(thian-4-ylmethyl)benzamide?
The InChIKey is URIWMAXADXLAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c14-12-3-1-2-11(8-12)13(16)15-9-10-4-6-17-7-5-10/h1-3,8,10H,4-7,9H2,(H,15,16).
What are the key properties of 3-bromo-N-(thian-4-ylmethyl)benzamide?
3-bromo-N-(thian-4-ylmethyl)benzamide has a molecular weight of 314.25 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(thian-4-ylmethyl)benzamide is sourced from PubChem (CID 115625137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).