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

C15H21N3OS — CID 62087527

IUPAC2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCOC1CCCC1Nc1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C15H21N3OS/c1-19-13-7-3-6-12(13)18-15-10(14(16)20)8-9-4-2-5-11(9)17-15/h8,12-13H,2-7H2,1H3,(H2,16,20)(H,17,18)
InChIKeyVMKMGMKJYNNWMF-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.18
Rot. Bonds4

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

2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 62087527) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID62087527
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESCOC1CCCC1Nc1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C15H21N3OS/c1-19-13-7-3-6-12(13)18-15-10(14(16)20)8-9-4-2-5-11(9)17-15/h8,12-13H,2-7H2,1H3,(H2,16,20)(H,17,18)
InChIKeyVMKMGMKJYNNWMF-UHFFFAOYSA-N
XLogP2.18
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.18
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-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 62087527) is 2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is COC1CCCC1Nc1nc2c(cc1C(N)=S)CCC2.
What is the InChIKey of 2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is VMKMGMKJYNNWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-19-13-7-3-6-12(13)18-15-10(14(16)20)8-9-4-2-5-11(9)17-15/h8,12-13H,2-7H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of 2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 291.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycyclopentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 62087527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).