2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide

C18H21BrN2OS — CID 26570911

IUPAC2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2OS/c1-20(2)16-8-4-14(5-9-16)12-21(3)18(22)13-23-17-10-6-15(19)7-11-17/h4-11H,12-13H2,1-3H3
InChIKeyLHCSNXODKBWDCD-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.27
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide

2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide (PubChem CID 26570911) has the molecular formula C18H21BrN2OS and a molecular weight of 393.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
PubChem CID26570911
Molecular FormulaC18H21BrN2OS
Molecular Weight393.35 g/mol
Exact Mass392.06
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2OS/c1-20(2)16-8-4-14(5-9-16)12-21(3)18(22)13-23-17-10-6-15(19)7-11-17/h4-11H,12-13H2,1-3H3
InChIKeyLHCSNXODKBWDCD-UHFFFAOYSA-N
XLogP4.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
N-[(4-bromophenyl)methyl]-N-methyl-2-(2-methylphenyl)sulfanylacetamide
CID 112790122
3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 55997454
N-[(4-bromophenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 103601047
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 60672644
N-benzyl-2-(4-bromophenyl)sulfanyl-N-phenylacetamide
CID 39075033
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 40749930
N-methyl-4-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]benzamide
CID 38748417
2-(4-acetamidophenyl)sulfanyl-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 4790020
N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42124277
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345012

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide (CID 26570911) is 2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide is CN(Cc1ccc(N(C)C)cc1)C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
The InChIKey is LHCSNXODKBWDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2OS/c1-20(2)16-8-4-14(5-9-16)12-21(3)18(22)13-23-17-10-6-15(19)7-11-17/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide has a molecular weight of 393.35 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 26570911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).