3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide

C14H15BrN4S — CID 29301151

IUPAC3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
SMILESNC(=S)CCN(Cc1cccnc1)c1ccc(Br)cn1
InChIInChI=1S/C14H15BrN4S/c15-12-3-4-14(18-9-12)19(7-5-13(16)20)10-11-2-1-6-17-8-11/h1-4,6,8-9H,5,7,10H2,(H2,16,20)
InChIKeyQGJBQABTESSULM-UHFFFAOYSA-N
MW351.27 g/mol
LogP2.92
Rot. Bonds6

About 3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide

3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide (PubChem CID 29301151) has the molecular formula C14H15BrN4S and a molecular weight of 351.27 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
PubChem CID29301151
Molecular FormulaC14H15BrN4S
Molecular Weight351.27 g/mol
Exact Mass350.02
IUPAC Name3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
SMILESNC(=S)CCN(Cc1cccnc1)c1ccc(Br)cn1
InChIInChI=1S/C14H15BrN4S/c15-12-3-4-14(18-9-12)19(7-5-13(16)20)10-11-2-1-6-17-8-11/h1-4,6,8-9H,5,7,10H2,(H2,16,20)
InChIKeyQGJBQABTESSULM-UHFFFAOYSA-N
XLogP2.92
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 114835479
3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 79399337
3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 65268022
3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide
CID 63264785
3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
CID 114808064
2-[(3-aminophenyl)methyl-(5-bromo-2-pyridinyl)amino]acetamide
CID 60875903
1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one
CID 167534942
4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 114902803
N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 65216045
3-[(3-chloro-4-pyridinyl)-(pyridin-3-ylmethyl)amino]-N'-hydroxypropanimidamide
CID 79835452
2-[bis(pyridin-3-ylmethyl)amino]-2-(4-bromophenyl)acetamide
CID 142791812
3-[(3-amino-5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61227873

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide (CID 29301151) is 3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide is NC(=S)CCN(Cc1cccnc1)c1ccc(Br)cn1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The InChIKey is QGJBQABTESSULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4S/c15-12-3-4-14(18-9-12)19(7-5-13(16)20)10-11-2-1-6-17-8-11/h1-4,6,8-9H,5,7,10H2,(H2,16,20).
What are the key properties of 3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide?
3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide has a molecular weight of 351.27 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide is sourced from PubChem (CID 29301151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).