3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide

C12H15N5S2 — CID 65268022

IUPAC3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
SMILESCc1nsc(N(CCC(N)=S)Cc2cccnc2)n1
InChIInChI=1S/C12H15N5S2/c1-9-15-12(19-16-9)17(6-4-11(13)18)8-10-3-2-5-14-7-10/h2-3,5,7H,4,6,8H2,1H3,(H2,13,18)
InChIKeyOXDBFOUGNHWSHF-UHFFFAOYSA-N
MW293.42 g/mol
LogP1.92
Rot. Bonds6

About 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide

3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide (PubChem CID 65268022) has the molecular formula C12H15N5S2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
PubChem CID65268022
Molecular FormulaC12H15N5S2
Molecular Weight293.42 g/mol
Exact Mass293.08
IUPAC Name3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
SMILESCc1nsc(N(CCC(N)=S)Cc2cccnc2)n1
InChIInChI=1S/C12H15N5S2/c1-9-15-12(19-16-9)17(6-4-11(13)18)8-10-3-2-5-14-7-10/h2-3,5,7H,4,6,8H2,1H3,(H2,13,18)
InChIKeyOXDBFOUGNHWSHF-UHFFFAOYSA-N
XLogP1.92
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 133430451
3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 79399337
N'-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 65270798
3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 29301151
N'-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 65270849
3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide
CID 63264785
3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
CID 114808064
3-[(3-bromo-5-chloro-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 114835479
ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate
CID 90134033
N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 65216045
N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide
CID 80587184
3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide
CID 62253148

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The IUPAC name of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide (CID 65268022) is 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The canonical SMILES for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide is Cc1nsc(N(CCC(N)=S)Cc2cccnc2)n1.
What is the InChIKey of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide?
The InChIKey is OXDBFOUGNHWSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S2/c1-9-15-12(19-16-9)17(6-4-11(13)18)8-10-3-2-5-14-7-10/h2-3,5,7H,4,6,8H2,1H3,(H2,13,18).
What are the key properties of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide?
3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide has a molecular weight of 293.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide is sourced from PubChem (CID 65268022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).