2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide

C13H19BrN2OS — CID 78850963

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1ccc(Br)cn1)C(C)C
InChIInChI=1S/C13H19BrN2OS/c1-9(2)16(10(3)4)13(17)8-18-12-6-5-11(14)7-15-12/h5-7,9-10H,8H2,1-4H3
InChIKeyBSQHIIATQBSTNH-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.58
Rot. Bonds5

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide

2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 78850963) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID78850963
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1ccc(Br)cn1)C(C)C
InChIInChI=1S/C13H19BrN2OS/c1-9(2)16(10(3)4)13(17)8-18-12-6-5-11(14)7-15-12/h5-7,9-10H,8H2,1-4H3
InChIKeyBSQHIIATQBSTNH-UHFFFAOYSA-N
XLogP3.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 78850963) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1ccc(Br)cn1)C(C)C.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is BSQHIIATQBSTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-9(2)16(10(3)4)13(17)8-18-12-6-5-11(14)7-15-12/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 331.28 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 78850963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).