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

C13H16BrNOS — CID 115625164

IUPAC2-bromo-N-(thian-4-ylmethyl)benzamide
SMILESO=C(NCC1CCSCC1)c1ccccc1Br
InChIInChI=1S/C13H16BrNOS/c14-12-4-2-1-3-11(12)13(16)15-9-10-5-7-17-8-6-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyQAKFEYQPFQKMOU-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.32
Rot. Bonds3

About 2-bromo-N-(thian-4-ylmethyl)benzamide

2-bromo-N-(thian-4-ylmethyl)benzamide (PubChem CID 115625164) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-bromo-N-(thian-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(thian-4-ylmethyl)benzamide
PubChem CID115625164
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name2-bromo-N-(thian-4-ylmethyl)benzamide
SMILESO=C(NCC1CCSCC1)c1ccccc1Br
InChIInChI=1S/C13H16BrNOS/c14-12-4-2-1-3-11(12)13(16)15-9-10-5-7-17-8-6-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyQAKFEYQPFQKMOU-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

2-bromo-N-(thiolan-3-ylmethyl)benzamide
CID 107296407
2-bromo-N-(cyclohex-3-en-1-ylmethyl)benzamide
CID 47436865
5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
CID 113235380
2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
CID 115684611
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296385
6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide
CID 103889926
2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide
CID 108921968
2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 71989703
2-bromo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511017
3-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 103988581
3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114889327

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(thian-4-ylmethyl)benzamide?
The IUPAC name of 2-bromo-N-(thian-4-ylmethyl)benzamide (CID 115625164) is 2-bromo-N-(thian-4-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-N-(thian-4-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-N-(thian-4-ylmethyl)benzamide is O=C(NCC1CCSCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(thian-4-ylmethyl)benzamide?
The InChIKey is QAKFEYQPFQKMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c14-12-4-2-1-3-11(12)13(16)15-9-10-5-7-17-8-6-10/h1-4,10H,5-9H2,(H,15,16).
What are the key properties of 2-bromo-N-(thian-4-ylmethyl)benzamide?
2-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 2-bromo-N-(thian-4-ylmethyl)benzamide is sourced from PubChem (CID 115625164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).