3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide

C12H13BrN4S2 — CID 79399337

IUPAC3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
SMILESNC(=S)CCN(Cc1cccnc1)c1nc(Br)cs1
InChIInChI=1S/C12H13BrN4S2/c13-10-8-19-12(16-10)17(5-3-11(14)18)7-9-2-1-4-15-6-9/h1-2,4,6,8H,3,5,7H2,(H2,14,18)
InChIKeyOPWIMNZQEBARBC-UHFFFAOYSA-N
MW357.30 g/mol
LogP2.98
Rot. Bonds6

About 3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide

3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide (PubChem CID 79399337) has the molecular formula C12H13BrN4S2 and a molecular weight of 357.30 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
PubChem CID79399337
Molecular FormulaC12H13BrN4S2
Molecular Weight357.30 g/mol
Exact Mass355.98
IUPAC Name3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
SMILESNC(=S)CCN(Cc1cccnc1)c1nc(Br)cs1
InChIInChI=1S/C12H13BrN4S2/c13-10-8-19-12(16-10)17(5-3-11(14)18)7-9-2-1-4-15-6-9/h1-2,4,6,8H,3,5,7H2,(H2,14,18)
InChIKeyOPWIMNZQEBARBC-UHFFFAOYSA-N
XLogP2.98
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 65268022
3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 29301151
3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 114835479
3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide
CID 63264785
N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 65216045
3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
CID 114808064
2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569290
N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide
CID 80587184
4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 114902803
N-(2-methoxyethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 133430451
1-amino-1-(pyridin-3-ylmethyl)urea
CID 155026143
3-[(3-chloro-4-pyridinyl)-(pyridin-3-ylmethyl)amino]-N'-hydroxypropanimidamide
CID 79835452

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide (CID 79399337) is 3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The canonical SMILES for 3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide is NC(=S)CCN(Cc1cccnc1)c1nc(Br)cs1.
What is the InChIKey of 3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The InChIKey is OPWIMNZQEBARBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4S2/c13-10-8-19-12(16-10)17(5-3-11(14)18)7-9-2-1-4-15-6-9/h1-2,4,6,8H,3,5,7H2,(H2,14,18).
What are the key properties of 3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide?
3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide has a molecular weight of 357.30 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide is sourced from PubChem (CID 79399337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).