7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione

C14H19N3S — CID 158768412

IUPAC7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione
SMILESNCCCCC(=S)CCc1ccnc2[nH]ccc12
InChIInChI=1S/C14H19N3S/c15-8-2-1-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14/h6-7,9-10H,1-5,8,15H2,(H,16,17)
InChIKeyQTQSDWYIHFTHNR-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.99
Rot. Bonds7

About 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione

7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione (PubChem CID 158768412) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione.

Molecular Properties

Compound Name7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione
PubChem CID158768412
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione
SMILESNCCCCC(=S)CCc1ccnc2[nH]ccc12
InChIInChI=1S/C14H19N3S/c15-8-2-1-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14/h6-7,9-10H,1-5,8,15H2,(H,16,17)
InChIKeyQTQSDWYIHFTHNR-UHFFFAOYSA-N
XLogP2.99
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione?
The IUPAC name of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione (CID 158768412) is 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione.
What is the SMILES notation for 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione?
The canonical SMILES for 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione is NCCCCC(=S)CCc1ccnc2[nH]ccc12.
What is the InChIKey of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione?
The InChIKey is QTQSDWYIHFTHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c15-8-2-1-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14/h6-7,9-10H,1-5,8,15H2,(H,16,17).
What are the key properties of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione?
7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione has a molecular weight of 261.39 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione is sourced from PubChem (CID 158768412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).