3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide

C9H12BrN3S — CID 61373156

IUPAC3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide
SMILESCN(CCC(N)=S)c1ncccc1Br
InChIInChI=1S/C9H12BrN3S/c1-13(6-4-8(11)14)9-7(10)3-2-5-12-9/h2-3,5H,4,6H2,1H3,(H2,11,14)
InChIKeyNUGGTZRUGNIXIO-UHFFFAOYSA-N
MW274.19 g/mol
LogP1.96
Rot. Bonds4

About 3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide

3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide (PubChem CID 61373156) has the molecular formula C9H12BrN3S and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide
PubChem CID61373156
Molecular FormulaC9H12BrN3S
Molecular Weight274.19 g/mol
Exact Mass272.99
IUPAC Name3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide
SMILESCN(CCC(N)=S)c1ncccc1Br
InChIInChI=1S/C9H12BrN3S/c1-13(6-4-8(11)14)9-7(10)3-2-5-12-9/h2-3,5H,4,6H2,1H3,(H2,11,14)
InChIKeyNUGGTZRUGNIXIO-UHFFFAOYSA-N
XLogP1.96
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 51.96
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-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide?
The IUPAC name of 3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide (CID 61373156) is 3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide.
What is the SMILES notation for 3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide?
The canonical SMILES for 3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide is CN(CCC(N)=S)c1ncccc1Br.
What is the InChIKey of 3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide?
The InChIKey is NUGGTZRUGNIXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3S/c1-13(6-4-8(11)14)9-7(10)3-2-5-12-9/h2-3,5H,4,6H2,1H3,(H2,11,14).
What are the key properties of 3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide?
3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide has a molecular weight of 274.19 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide is sourced from PubChem (CID 61373156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).