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

C14H18BrNO2S — CID 80600014

IUPAC3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCC2CCCCS2)cc1Br
InChIInChI=1S/C14H18BrNO2S/c1-18-13-6-5-10(8-12(13)15)14(17)16-9-11-4-2-3-7-19-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyOMXONTYSXVPMAH-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.47
Rot. Bonds4

About 3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide

3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide (PubChem CID 80600014) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
PubChem CID80600014
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCC2CCCCS2)cc1Br
InChIInChI=1S/C14H18BrNO2S/c1-18-13-6-5-10(8-12(13)15)14(17)16-9-11-4-2-3-7-19-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyOMXONTYSXVPMAH-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(2-chlorocyclohexyl)methyl]-4-methoxybenzamide
CID 114301502
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide
CID 80584078
3-bromo-N-[(3-hydroxycyclopentyl)methyl]-4-methoxybenzamide
CID 103280557
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide
CID 62662939
3-methoxy-N-[[(2R)-thiolan-2-yl]methyl]thiophene-2-carboxamide
CID 97064441
3-amino-N-(thian-2-ylmethyl)benzamide
CID 80594846
3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide
CID 114020072
4-cyano-N-(thian-2-ylmethyl)benzamide
CID 80599895
2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide
CID 107032840
1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80585229

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide (CID 80600014) is 3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide is COc1ccc(C(=O)NCC2CCCCS2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide?
The InChIKey is OMXONTYSXVPMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-18-13-6-5-10(8-12(13)15)14(17)16-9-11-4-2-3-7-19-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide?
3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide has a molecular weight of 344.27 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide is sourced from PubChem (CID 80600014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).