2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

C15H22N2OS — CID 66232715

IUPAC2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCC(C)(C)CCOc1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C15H22N2OS/c1-15(2,3)7-8-18-14-11(13(16)19)9-10-5-4-6-12(10)17-14/h9H,4-8H2,1-3H3,(H2,16,19)
InChIKeyCPHIPYKAMSWBDT-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.02
Rot. Bonds4

About 2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 66232715) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID66232715
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCC(C)(C)CCOc1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C15H22N2OS/c1-15(2,3)7-8-18-14-11(13(16)19)9-10-5-4-6-12(10)17-14/h9H,4-8H2,1-3H3,(H2,16,19)
InChIKeyCPHIPYKAMSWBDT-UHFFFAOYSA-N
XLogP3.02
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 82954112
2-(3,3-dimethylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 66225522
2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 63686758
2-(1,1,1-trifluoropropan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 66277185
2-(3-methoxy-3-methylbutoxy)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 106668273
2-(oxetan-3-yloxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 102606356
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 79376792
2-(2-methoxyethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 55107667
N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide
CID 76916958
2-(2-fluoro-3-methylphenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 107658174
2-[methyl(2-methylbutan-2-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 63958272
2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate
CID 83204822

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 66232715) is 2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is CC(C)(C)CCOc1nc2c(cc1C(N)=S)CCC2.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is CPHIPYKAMSWBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-15(2,3)7-8-18-14-11(13(16)19)9-10-5-4-6-12(10)17-14/h9H,4-8H2,1-3H3,(H2,16,19).
What are the key properties of 2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 66232715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).