2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide

C16H16BrNOS — CID 107023751

IUPAC2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide
SMILESCCN(C(=O)c1cc(S)ccc1Br)c1cccc(C)c1
InChIInChI=1S/C16H16BrNOS/c1-3-18(12-6-4-5-11(2)9-12)16(19)14-10-13(20)7-8-15(14)17/h4-10,20H,3H2,1-2H3
InChIKeyMLKKQTOADXGIKQ-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.71
Rot. Bonds3

About 2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide

2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide (PubChem CID 107023751) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide
PubChem CID107023751
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide
SMILESCCN(C(=O)c1cc(S)ccc1Br)c1cccc(C)c1
InChIInChI=1S/C16H16BrNOS/c1-3-18(12-6-4-5-11(2)9-12)16(19)14-10-13(20)7-8-15(14)17/h4-10,20H,3H2,1-2H3
InChIKeyMLKKQTOADXGIKQ-UHFFFAOYSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(3-methylphenyl)-4-sulfanylbenzamide
CID 107023760
4,5-dibromo-N-ethyl-N-(3-methylphenyl)thiophene-2-carboxamide
CID 113221701
N-ethyl-4-fluoro-2-methyl-N-(3-methylphenyl)benzamide
CID 115745612
2,5-dibromo-N-ethyl-N-phenylbenzamide
CID 53352174
2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide
CID 94806445
1-N,1-N,4-N-triethyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109048470
N-ethyl-N-(3-methylphenyl)carbamoyl chloride
CID 79001605
N-ethyl-6-methyl-4-(methylamino)-N-(3-methylphenyl)pyridine-3-carboxamide
CID 81237902
N,4-diethyl-N-(3-methylphenyl)benzamide
CID 533234
N-ethyl-3-hydroxy-N-(3-methylphenyl)pyridine-2-carboxamide
CID 61104536
N-ethyl-6-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 110865026
N-ethyl-N,2-bis(3-methylphenyl)acetamide
CID 113099036

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide (CID 107023751) is 2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide is CCN(C(=O)c1cc(S)ccc1Br)c1cccc(C)c1.
What is the InChIKey of 2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide?
The InChIKey is MLKKQTOADXGIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-3-18(12-6-4-5-11(2)9-12)16(19)14-10-13(20)7-8-15(14)17/h4-10,20H,3H2,1-2H3.
What are the key properties of 2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide?
2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide has a molecular weight of 350.28 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107023751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).