2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide

C12H17BrN2OS — CID 43306118

IUPAC2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ccc(Br)cc1N
InChIInChI=1S/C12H17BrN2OS/c1-3-15(4-2)12(16)8-17-11-6-5-9(13)7-10(11)14/h5-7H,3-4,8,14H2,1-2H3
InChIKeyDSJPMYYFGQNLBV-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.99
Rot. Bonds5

About 2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide

2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide (PubChem CID 43306118) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
PubChem CID43306118
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ccc(Br)cc1N
InChIInChI=1S/C12H17BrN2OS/c1-3-15(4-2)12(16)8-17-11-6-5-9(13)7-10(11)14/h5-7H,3-4,8,14H2,1-2H3
InChIKeyDSJPMYYFGQNLBV-UHFFFAOYSA-N
XLogP2.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-iodophenyl)sulfanyl-N,N-diethylacetamide
CID 114233313
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide
CID 43247403
2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide
CID 114233327
2-(2-amino-4,5-difluorophenyl)sulfanyl-N,N-diethylacetamide
CID 112751943
N,N-diethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 60623990
2-amino-3-[2-(diethylamino)-2-oxoethyl]sulfanylbenzamide
CID 114234242
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
5-bromo-2-(methoxymethylsulfanyl)aniline
CID 65364514
5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
CID 61317426
2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43305952
5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline
CID 79172954
5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline
CID 114472724

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide (CID 43306118) is 2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1ccc(Br)cc1N.
What is the InChIKey of 2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide?
The InChIKey is DSJPMYYFGQNLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-3-15(4-2)12(16)8-17-11-6-5-9(13)7-10(11)14/h5-7H,3-4,8,14H2,1-2H3.
What are the key properties of 2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide?
2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide has a molecular weight of 317.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 43306118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).