3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide

C13H19N3S — CID 79266921

IUPAC3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide
SMILESCc1cccc(CN(CCC(N)=S)C2CC2)n1
InChIInChI=1S/C13H19N3S/c1-10-3-2-4-11(15-10)9-16(12-5-6-12)8-7-13(14)17/h2-4,12H,5-9H2,1H3,(H2,14,17)
InChIKeyIMDYDRPUXXVSQB-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.03
Rot. Bonds6

About 3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide

3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide (PubChem CID 79266921) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide
PubChem CID79266921
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide
SMILESCc1cccc(CN(CCC(N)=S)C2CC2)n1
InChIInChI=1S/C13H19N3S/c1-10-3-2-4-11(15-10)9-16(12-5-6-12)8-7-13(14)17/h2-4,12H,5-9H2,1H3,(H2,14,17)
InChIKeyIMDYDRPUXXVSQB-UHFFFAOYSA-N
XLogP2.03
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.03
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-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide (CID 79266921) is 3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide is Cc1cccc(CN(CCC(N)=S)C2CC2)n1.
What is the InChIKey of 3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide?
The InChIKey is IMDYDRPUXXVSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-10-3-2-4-11(15-10)9-16(12-5-6-12)8-7-13(14)17/h2-4,12H,5-9H2,1H3,(H2,14,17).
What are the key properties of 3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide?
3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide has a molecular weight of 249.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide is sourced from PubChem (CID 79266921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).