4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide

C13H19BrN2OS — CID 107029984

IUPAC4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide
SMILESCN(C)CCCN(C)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H19BrN2OS/c1-15(2)7-4-8-16(3)13(17)11-6-5-10(14)9-12(11)18/h5-6,9,18H,4,7-8H2,1-3H3
InChIKeyYZNLZCWMNYVRNQ-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.76
Rot. Bonds5

About 4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide

4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide (PubChem CID 107029984) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide
PubChem CID107029984
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide
SMILESCN(C)CCCN(C)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H19BrN2OS/c1-15(2)7-4-8-16(3)13(17)11-6-5-10(14)9-12(11)18/h5-6,9,18H,4,7-8H2,1-3H3
InChIKeyYZNLZCWMNYVRNQ-UHFFFAOYSA-N
XLogP2.76
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
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-methyl-N-propyl-2-sulfanylbenzamide
CID 107022449
4-bromo-N-[3-(dimethylamino)propyl]-2-hydroxy-N-methylbenzamide
CID 55228118
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327
5-bromo-N-[3-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide
CID 63693697
4-bromo-N,N-dibutyl-2-sulfanylbenzamide
CID 107022149
4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide
CID 78987861
2,5-dibromo-N-[3-(dimethylamino)propyl]-N-methylthiophene-3-carboxamide
CID 103918751
4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide
CID 107020809
4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide
CID 107024860
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 114372357
4-bromo-N-butyl-2-methoxy-N-methylbenzamide
CID 78987650
4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide
CID 107871654

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide (CID 107029984) is 4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide is CN(C)CCCN(C)C(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide?
The InChIKey is YZNLZCWMNYVRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-15(2)7-4-8-16(3)13(17)11-6-5-10(14)9-12(11)18/h5-6,9,18H,4,7-8H2,1-3H3.
What are the key properties of 4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide?
4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide has a molecular weight of 331.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide is sourced from PubChem (CID 107029984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).