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

C13H20BrN3S — CID 104797288

IUPAC3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)Cc1cncc(Br)c1
InChIInChI=1S/C13H20BrN3S/c1-10(2)8-17(4-3-13(15)18)9-11-5-12(14)7-16-6-11/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,18)
InChIKeyHQJABTRLEJXEEQ-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.98
Rot. Bonds7

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

3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide (PubChem CID 104797288) has the molecular formula C13H20BrN3S and a molecular weight of 330.30 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide
PubChem CID104797288
Molecular FormulaC13H20BrN3S
Molecular Weight330.30 g/mol
Exact Mass329.06
IUPAC Name3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)Cc1cncc(Br)c1
InChIInChI=1S/C13H20BrN3S/c1-10(2)8-17(4-3-13(15)18)9-11-5-12(14)7-16-6-11/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,18)
InChIKeyHQJABTRLEJXEEQ-UHFFFAOYSA-N
XLogP2.98
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 104798126
3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide
CID 104797303
N-[(5-bromo-3-pyridinyl)methyl]-N,2-dimethylpropan-1-amine
CID 115596591
3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide
CID 114084421
N-(2-bromoethyl)-N-[(5-bromo-3-pyridinyl)methyl]-2,2-difluoroethanamine
CID 107487738
2-[(5-bromo-3-pyridinyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
CID 113454292
3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide
CID 114333630
2-[(5-bromo-3-pyridinyl)methyl-butylamino]ethanol
CID 115586341
3-[4-methylpentyl(2-methylpropyl)amino]propanethioamide
CID 83155682
3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
CID 104800316
2-[benzyl-[(5-bromo-3-pyridinyl)methyl]amino]ethanol
CID 115610793
N-benzyl-2-bromo-N-[(5-bromo-3-pyridinyl)methyl]ethanamine
CID 104811260

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide (CID 104797288) is 3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide is CC(C)CN(CCC(N)=S)Cc1cncc(Br)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide?
The InChIKey is HQJABTRLEJXEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S/c1-10(2)8-17(4-3-13(15)18)9-11-5-12(14)7-16-6-11/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,18).
What are the key properties of 3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide?
3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide has a molecular weight of 330.30 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide is sourced from PubChem (CID 104797288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).