3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide

C12H17N3OS — CID 106503725

IUPAC3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide
SMILESCOc1ccc(N(CCC(N)=S)C2CC2)nc1
InChIInChI=1S/C12H17N3OS/c1-16-10-4-5-12(14-8-10)15(9-2-3-9)7-6-11(13)17/h4-5,8-9H,2-3,6-7H2,1H3,(H2,13,17)
InChIKeyNQTBBEJOEYSEAT-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.74
Rot. Bonds6

About 3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide

3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide (PubChem CID 106503725) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide
PubChem CID106503725
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide
SMILESCOc1ccc(N(CCC(N)=S)C2CC2)nc1
InChIInChI=1S/C12H17N3OS/c1-16-10-4-5-12(14-8-10)15(9-2-3-9)7-6-11(13)17/h4-5,8-9H,2-3,6-7H2,1H3,(H2,13,17)
InChIKeyNQTBBEJOEYSEAT-UHFFFAOYSA-N
XLogP1.74
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-methoxy-2-pyridinyl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide (CID 106503725) is 3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide is COc1ccc(N(CCC(N)=S)C2CC2)nc1.
What is the InChIKey of 3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide?
The InChIKey is NQTBBEJOEYSEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-16-10-4-5-12(14-8-10)15(9-2-3-9)7-6-11(13)17/h4-5,8-9H,2-3,6-7H2,1H3,(H2,13,17).
What are the key properties of 3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide?
3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide has a molecular weight of 251.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5-methoxy-2-pyridinyl)amino]propanethioamide is sourced from PubChem (CID 106503725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).