3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile

C9H8N4S — CID 9107580

IUPAC3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile
SMILESN#CCCNc1ncnc2sccc12
InChIInChI=1S/C9H8N4S/c10-3-1-4-11-8-7-2-5-14-9(7)13-6-12-8/h2,5-6H,1,4H2,(H,11,12,13)
InChIKeyLGDOWILZXGKDPG-UHFFFAOYSA-N
MW204.26 g/mol
LogP2.02
Rot. Bonds3

About 3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile

3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile (PubChem CID 9107580) has the molecular formula C9H8N4S and a molecular weight of 204.26 g/mol. Its IUPAC name is 3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile
PubChem CID9107580
Molecular FormulaC9H8N4S
Molecular Weight204.26 g/mol
Exact Mass204.05
IUPAC Name3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile
SMILESN#CCCNc1ncnc2sccc12
InChIInChI=1S/C9H8N4S/c10-3-1-4-11-8-7-2-5-14-9(7)13-6-12-8/h2,5-6H,1,4H2,(H,11,12,13)
InChIKeyLGDOWILZXGKDPG-UHFFFAOYSA-N
XLogP2.02
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile?
The IUPAC name of 3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile (CID 9107580) is 3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile.
What is the SMILES notation for 3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile?
The canonical SMILES for 3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile is N#CCCNc1ncnc2sccc12.
What is the InChIKey of 3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile?
The InChIKey is LGDOWILZXGKDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S/c10-3-1-4-11-8-7-2-5-14-9(7)13-6-12-8/h2,5-6H,1,4H2,(H,11,12,13).
What are the key properties of 3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile?
3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile has a molecular weight of 204.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thieno[2,3-d]pyrimidin-4-ylamino)propanenitrile is sourced from PubChem (CID 9107580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).