4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide

C14H21BrN2OS — CID 107027574

IUPAC4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide
SMILESCCN(CC)CC(C)NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C14H21BrN2OS/c1-4-17(5-2)9-10(3)16-14(18)12-7-6-11(15)8-13(12)19/h6-8,10,19H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyAIXWIPCAPRVQOG-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.20
Rot. Bonds6

About 4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide

4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide (PubChem CID 107027574) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide
PubChem CID107027574
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide
SMILESCCN(CC)CC(C)NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C14H21BrN2OS/c1-4-17(5-2)9-10(3)16-14(18)12-7-6-11(15)8-13(12)19/h6-8,10,19H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyAIXWIPCAPRVQOG-UHFFFAOYSA-N
XLogP3.20
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
CID 107019687
4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-sulfanylbenzamide
CID 107024915
4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107025287
4-bromo-N-[1-(furan-2-yl)propan-2-yl]-2-sulfanylbenzamide
CID 107025104
4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide
CID 107031178
N-[1-(diethylamino)propan-2-yl]-4-fluoro-2-hydroxybenzamide
CID 103829876
N-[1-(diethylamino)propan-2-yl]-2-fluoro-4-hydroxybenzamide
CID 104929706
4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide
CID 114161252
2-amino-4-bromo-N-(5-methylhexan-2-yl)benzamide
CID 79714925
4-bromo-N-butan-2-yl-2-hydroxybenzamide
CID 47435868
3-bromo-N-[1-(diethylamino)propan-2-yl]-4-fluorobenzamide
CID 113244838
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide (CID 107027574) is 4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide is CCN(CC)CC(C)NC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide?
The InChIKey is AIXWIPCAPRVQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-4-17(5-2)9-10(3)16-14(18)12-7-6-11(15)8-13(12)19/h6-8,10,19H,4-5,9H2,1-3H3,(H,16,18).
What are the key properties of 4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide?
4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide has a molecular weight of 345.31 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide is sourced from PubChem (CID 107027574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).