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

C14H14BrClN4S — CID 114835479

IUPAC3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
SMILESNC(=S)CCN(Cc1cccnc1)c1ncc(Cl)cc1Br
InChIInChI=1S/C14H14BrClN4S/c15-12-6-11(16)8-19-14(12)20(5-3-13(17)21)9-10-2-1-4-18-7-10/h1-2,4,6-8H,3,5,9H2,(H2,17,21)
InChIKeyJIWQDEBZHUKESL-UHFFFAOYSA-N
MW385.72 g/mol
LogP3.58
Rot. Bonds6

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

3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide (PubChem CID 114835479) has the molecular formula C14H14BrClN4S and a molecular weight of 385.72 g/mol. Its IUPAC name is 3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
PubChem CID114835479
Molecular FormulaC14H14BrClN4S
Molecular Weight385.72 g/mol
Exact Mass383.98
IUPAC Name3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
SMILESNC(=S)CCN(Cc1cccnc1)c1ncc(Cl)cc1Br
InChIInChI=1S/C14H14BrClN4S/c15-12-6-11(16)8-19-14(12)20(5-3-13(17)21)9-10-2-1-4-18-7-10/h1-2,4,6-8H,3,5,9H2,(H2,17,21)
InChIKeyJIWQDEBZHUKESL-UHFFFAOYSA-N
XLogP3.58
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.72
LogP ≤ 53.58
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-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 29301151
3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 79399337
N-benzyl-3-bromo-5-chloro-N-ethylpyridin-2-amine
CID 114836690
3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 65268022
3-[(5-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanimidamide
CID 105369067
3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide
CID 63264785
3-bromo-2-N-methyl-2-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine
CID 79532611
3-[(3-amino-5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61227873
3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 66340342
3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
CID 114808064
3-[(3-chloro-4-pyridinyl)-(pyridin-3-ylmethyl)amino]-N'-hydroxypropanimidamide
CID 79835452
2-[(3-bromo-5-chloro-2-pyridinyl)-ethylamino]acetamide
CID 103103965

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The IUPAC name of 3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide (CID 114835479) is 3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The canonical SMILES for 3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide is NC(=S)CCN(Cc1cccnc1)c1ncc(Cl)cc1Br.
What is the InChIKey of 3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The InChIKey is JIWQDEBZHUKESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4S/c15-12-6-11(16)8-19-14(12)20(5-3-13(17)21)9-10-2-1-4-18-7-10/h1-2,4,6-8H,3,5,9H2,(H2,17,21).
What are the key properties of 3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide?
3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide has a molecular weight of 385.72 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide is sourced from PubChem (CID 114835479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).