2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide

C13H19BrN2OS — CID 114233867

IUPAC2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSc1ccc(Br)cc1C(C)NC
InChIInChI=1S/C13H19BrN2OS/c1-4-16-13(17)8-18-12-6-5-10(14)7-11(12)9(2)15-3/h5-7,9,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyOFODUMVZEGPRTP-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.96
Rot. Bonds6

About 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide

2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide (PubChem CID 114233867) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide
PubChem CID114233867
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSc1ccc(Br)cc1C(C)NC
InChIInChI=1S/C13H19BrN2OS/c1-4-16-13(17)8-18-12-6-5-10(14)7-11(12)9(2)15-3/h5-7,9,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyOFODUMVZEGPRTP-UHFFFAOYSA-N
XLogP2.96
TPSA41.13 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 ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 82969467
2-(2,4-difluorophenyl)sulfanyl-N-ethylacetamide
CID 60661743
N-ethyl-2-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylacetamide
CID 114234790
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
2-[1-(4-bromophenyl)ethylamino]-N-ethylacetamide
CID 43400964
2-[1-(4-bromo-2-fluorophenyl)ethylamino]-N-ethylacetamide
CID 82963648
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618268
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969629
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-N-methylpropanamide
CID 62392982
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2119755
2-[1-(3-bromophenyl)ethylamino]-N-ethylacetamide
CID 43566934
2-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-N-ethylacetamide
CID 62393036

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide?
The IUPAC name of 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide (CID 114233867) is 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide.
What is the SMILES notation for 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide?
The canonical SMILES for 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide is CCNC(=O)CSc1ccc(Br)cc1C(C)NC.
What is the InChIKey of 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide?
The InChIKey is OFODUMVZEGPRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-4-16-13(17)8-18-12-6-5-10(14)7-11(12)9(2)15-3/h5-7,9,15H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide?
2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide has a molecular weight of 331.28 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide is sourced from PubChem (CID 114233867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).