3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide

C11H17N3S — CID 62253148

IUPAC3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)c1ncccc1C
InChIInChI=1S/C11H17N3S/c1-3-14(8-6-10(12)15)11-9(2)5-4-7-13-11/h4-5,7H,3,6,8H2,1-2H3,(H2,12,15)
InChIKeyJKBCGGZVGOBMNA-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.89
Rot. Bonds5

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

3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide (PubChem CID 62253148) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide
PubChem CID62253148
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)c1ncccc1C
InChIInChI=1S/C11H17N3S/c1-3-14(8-6-10(12)15)11-9(2)5-4-7-13-11/h4-5,7H,3,6,8H2,1-2H3,(H2,12,15)
InChIKeyJKBCGGZVGOBMNA-UHFFFAOYSA-N
XLogP1.89
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.89
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-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide?
The IUPAC name of 3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide (CID 62253148) is 3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide.
What is the SMILES notation for 3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide?
The canonical SMILES for 3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide is CCN(CCC(N)=S)c1ncccc1C.
What is the InChIKey of 3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide?
The InChIKey is JKBCGGZVGOBMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-3-14(8-6-10(12)15)11-9(2)5-4-7-13-11/h4-5,7H,3,6,8H2,1-2H3,(H2,12,15).
What are the key properties of 3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide?
3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide has a molecular weight of 223.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide is sourced from PubChem (CID 62253148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).