3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide

C11H16BrN3S — CID 79712666

IUPAC3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide
SMILESCCN(CCC(N)=S)c1ncc(Br)cc1C
InChIInChI=1S/C11H16BrN3S/c1-3-15(5-4-10(13)16)11-8(2)6-9(12)7-14-11/h6-7H,3-5H2,1-2H3,(H2,13,16)
InChIKeyQBSWLIAXJRPKJE-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.66
Rot. Bonds5

About 3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide

3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide (PubChem CID 79712666) has the molecular formula C11H16BrN3S and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide.

Molecular Properties

Compound Name3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide
PubChem CID79712666
Molecular FormulaC11H16BrN3S
Molecular Weight302.24 g/mol
Exact Mass301.02
IUPAC Name3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide
SMILESCCN(CCC(N)=S)c1ncc(Br)cc1C
InChIInChI=1S/C11H16BrN3S/c1-3-15(5-4-10(13)16)11-8(2)6-9(12)7-14-11/h6-7H,3-5H2,1-2H3,(H2,13,16)
InChIKeyQBSWLIAXJRPKJE-UHFFFAOYSA-N
XLogP2.66
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide
CID 79713421
3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide
CID 62253148
N'-(2-aminoethyl)-N'-(5-bromo-3-methyl-2-pyridinyl)ethane-1,2-diamine
CID 79717838
3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide
CID 103582230
methyl 2-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]acetate
CID 79718546
N-[(3-aminophenyl)methyl]-5-bromo-N-ethyl-3-methylpyridin-2-amine
CID 79718732
3-[(5-bromo-3-chloro-2-pyridinyl)-ethylamino]propanimidamide
CID 103582333
ethyl 3-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]propanoate
CID 79718648
N-[2-(aminomethyl)cyclopentyl]-5-bromo-N-ethyl-3-methylpyridin-2-amine
CID 79717512
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
5-bromo-2-N-ethyl-2-N-(2-methoxyethyl)pyridine-2,3-diamine
CID 61444777
2-[(3-aminophenyl)methyl-(5-bromo-3-methyl-2-pyridinyl)amino]acetamide
CID 79713137

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide?
The IUPAC name of 3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide (CID 79712666) is 3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide.
What is the SMILES notation for 3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide?
The canonical SMILES for 3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide is CCN(CCC(N)=S)c1ncc(Br)cc1C.
What is the InChIKey of 3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide?
The InChIKey is QBSWLIAXJRPKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S/c1-3-15(5-4-10(13)16)11-8(2)6-9(12)7-14-11/h6-7H,3-5H2,1-2H3,(H2,13,16).
What are the key properties of 3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide?
3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide has a molecular weight of 302.24 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide is sourced from PubChem (CID 79712666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).