3-(3-azidopropylamino)thiolane-3-carbonitrile

C8H13N5S — CID 66191470

IUPAC3-(3-azidopropylamino)thiolane-3-carbonitrile
SMILESN#CC1(NCCCN=[N+]=[N-])CCSC1
InChIInChI=1S/C8H13N5S/c9-6-8(2-5-14-7-8)11-3-1-4-12-13-10/h11H,1-5,7H2
InChIKeyMCGBSECQPJDIOA-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.68
Rot. Bonds5

About 3-(3-azidopropylamino)thiolane-3-carbonitrile

3-(3-azidopropylamino)thiolane-3-carbonitrile (PubChem CID 66191470) has the molecular formula C8H13N5S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-(3-azidopropylamino)thiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-azidopropylamino)thiolane-3-carbonitrile
PubChem CID66191470
Molecular FormulaC8H13N5S
Molecular Weight211.29 g/mol
Exact Mass211.09
IUPAC Name3-(3-azidopropylamino)thiolane-3-carbonitrile
SMILESN#CC1(NCCCN=[N+]=[N-])CCSC1
InChIInChI=1S/C8H13N5S/c9-6-8(2-5-14-7-8)11-3-1-4-12-13-10/h11H,1-5,7H2
InChIKeyMCGBSECQPJDIOA-UHFFFAOYSA-N
XLogP1.68
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-azidopropylamino)thiolane-3-carbonitrile?
The IUPAC name of 3-(3-azidopropylamino)thiolane-3-carbonitrile (CID 66191470) is 3-(3-azidopropylamino)thiolane-3-carbonitrile.
What is the SMILES notation for 3-(3-azidopropylamino)thiolane-3-carbonitrile?
The canonical SMILES for 3-(3-azidopropylamino)thiolane-3-carbonitrile is N#CC1(NCCCN=[N+]=[N-])CCSC1.
What is the InChIKey of 3-(3-azidopropylamino)thiolane-3-carbonitrile?
The InChIKey is MCGBSECQPJDIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5S/c9-6-8(2-5-14-7-8)11-3-1-4-12-13-10/h11H,1-5,7H2.
What are the key properties of 3-(3-azidopropylamino)thiolane-3-carbonitrile?
3-(3-azidopropylamino)thiolane-3-carbonitrile has a molecular weight of 211.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azidopropylamino)thiolane-3-carbonitrile is sourced from PubChem (CID 66191470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).