3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide

C15H16BrN3S — CID 79713421

IUPAC3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide
SMILESCc1cc(Br)cnc1N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C15H16BrN3S/c1-11-9-12(16)10-18-15(11)19(8-7-14(17)20)13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H2,17,20)
InChIKeyGBBNZJDZENHHIT-UHFFFAOYSA-N
MW350.29 g/mol
LogP3.97
Rot. Bonds5

About 3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide

3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide (PubChem CID 79713421) has the molecular formula C15H16BrN3S and a molecular weight of 350.29 g/mol. Its IUPAC name is 3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide.

Molecular Properties

Compound Name3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide
PubChem CID79713421
Molecular FormulaC15H16BrN3S
Molecular Weight350.29 g/mol
Exact Mass349.02
IUPAC Name3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide
SMILESCc1cc(Br)cnc1N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C15H16BrN3S/c1-11-9-12(16)10-18-15(11)19(8-7-14(17)20)13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H2,17,20)
InChIKeyGBBNZJDZENHHIT-UHFFFAOYSA-N
XLogP3.97
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide?
The IUPAC name of 3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide (CID 79713421) is 3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide.
What is the SMILES notation for 3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide?
The canonical SMILES for 3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide is Cc1cc(Br)cnc1N(CCC(N)=S)c1ccccc1.
What is the InChIKey of 3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide?
The InChIKey is GBBNZJDZENHHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3S/c1-11-9-12(16)10-18-15(11)19(8-7-14(17)20)13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H2,17,20).
What are the key properties of 3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide?
3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide has a molecular weight of 350.29 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide is sourced from PubChem (CID 79713421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).