4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide

C13H19BrN2OS — CID 107026858

IUPAC4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide
SMILESCN(C)C(C)(C)CNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H19BrN2OS/c1-13(2,16(3)4)8-15-12(17)10-6-5-9(14)7-11(10)18/h5-7,18H,8H2,1-4H3,(H,15,17)
InChIKeyKRJMDPPJUUBUSX-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.81
Rot. Bonds4

About 4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide

4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide (PubChem CID 107026858) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide
PubChem CID107026858
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide
SMILESCN(C)C(C)(C)CNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H19BrN2OS/c1-13(2,16(3)4)8-15-12(17)10-6-5-9(14)7-11(10)18/h5-7,18H,8H2,1-4H3,(H,15,17)
InChIKeyKRJMDPPJUUBUSX-UHFFFAOYSA-N
XLogP2.81
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

N-[2-(dimethylamino)-2-methylpropyl]-2-methyl-5-sulfanylbenzamide
CID 107026861
4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
CID 107019687
2,4-dibromo-N-(2-hydroxy-2-methylpropyl)benzamide
CID 103883047
4-bromo-2-hydroxy-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65110103
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327
2-amino-N-[2-(dimethylamino)-2-methylpropyl]-4-fluorobenzamide
CID 63110068
2-amino-N-[2-(dimethylamino)-2-methylpropyl]-5-fluorobenzamide
CID 54979124
2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034137
4-bromo-N-[(3-methyl-2-pyridinyl)methyl]-2-sulfanylbenzamide
CID 107029696
4-bromo-N-methyl-N-propyl-2-sulfanylbenzamide
CID 107022449
4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107027574
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylbenzamide
CID 103839610

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide (CID 107026858) is 4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide is CN(C)C(C)(C)CNC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide?
The InChIKey is KRJMDPPJUUBUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-13(2,16(3)4)8-15-12(17)10-6-5-9(14)7-11(10)18/h5-7,18H,8H2,1-4H3,(H,15,17).
What are the key properties of 4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide?
4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide has a molecular weight of 331.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(dimethylamino)-2-methylpropyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107026858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).