4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide

C13H19BrN2OS — CID 107019687

IUPAC4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
SMILESCCN(CC)CCNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H19BrN2OS/c1-3-16(4-2)8-7-15-13(17)11-6-5-10(14)9-12(11)18/h5-6,9,18H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyNFDDDZSBQMMYFV-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.81
Rot. Bonds6

About 4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide

4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide (PubChem CID 107019687) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
PubChem CID107019687
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
SMILESCCN(CC)CCNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H19BrN2OS/c1-3-16(4-2)8-7-15-13(17)11-6-5-10(14)9-12(11)18/h5-6,9,18H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyNFDDDZSBQMMYFV-UHFFFAOYSA-N
XLogP2.81
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.81
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

5-bromo-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 24691608
4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107027574
2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034137
3-bromo-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 2941785
4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide
CID 107020809
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327
5-bromo-N-[3-(diethylamino)propyl]-2-iodobenzamide
CID 103600067
4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide
CID 107026858
2,5-diamino-N-[2-(diethylamino)ethyl]benzamide
CID 21398311
4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide
CID 106212646
5-bromo-N-[2-(diethylamino)ethyl]-2-(4-iodo-2-methylanilino)benzamide
CID 22226090
4-bromo-N-methyl-N-propyl-2-sulfanylbenzamide
CID 107022449

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide (CID 107019687) is 4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide is CCN(CC)CCNC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide?
The InChIKey is NFDDDZSBQMMYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-3-16(4-2)8-7-15-13(17)11-6-5-10(14)9-12(11)18/h5-6,9,18H,3-4,7-8H2,1-2H3,(H,15,17).
What are the key properties of 4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide?
4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide has a molecular weight of 331.28 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107019687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).