2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

C15H23N3OS — CID 79376792

IUPAC2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCCN(CC(C)(C)O)c1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C15H23N3OS/c1-4-18(9-15(2,3)19)14-11(13(16)20)8-10-6-5-7-12(10)17-14/h8,19H,4-7,9H2,1-3H3,(H2,16,20)
InChIKeySQTQVODKGKVOGN-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.80
Rot. Bonds5

About 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 79376792) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID79376792
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCCN(CC(C)(C)O)c1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C15H23N3OS/c1-4-18(9-15(2,3)19)14-11(13(16)20)8-10-6-5-7-12(10)17-14/h8,19H,4-7,9H2,1-3H3,(H2,16,20)
InChIKeySQTQVODKGKVOGN-UHFFFAOYSA-N
XLogP1.80
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
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 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 79376792) is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is CCN(CC(C)(C)O)c1nc2c(cc1C(N)=S)CCC2.
What is the InChIKey of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is SQTQVODKGKVOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-4-18(9-15(2,3)19)14-11(13(16)20)8-10-6-5-7-12(10)17-14/h8,19H,4-7,9H2,1-3H3,(H2,16,20).
What are the key properties of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 293.44 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 79376792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).