4-(3-azidopropylamino)thiane-4-carbonitrile

C9H15N5S — CID 66188686

IUPAC4-(3-azidopropylamino)thiane-4-carbonitrile
SMILESN#CC1(NCCCN=[N+]=[N-])CCSCC1
InChIInChI=1S/C9H15N5S/c10-8-9(2-6-15-7-3-9)12-4-1-5-13-14-11/h12H,1-7H2
InChIKeyZKFTYDFAVHJNPQ-UHFFFAOYSA-N
MW225.32 g/mol
LogP2.07
Rot. Bonds5

About 4-(3-azidopropylamino)thiane-4-carbonitrile

4-(3-azidopropylamino)thiane-4-carbonitrile (PubChem CID 66188686) has the molecular formula C9H15N5S and a molecular weight of 225.32 g/mol. Its IUPAC name is 4-(3-azidopropylamino)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-azidopropylamino)thiane-4-carbonitrile
PubChem CID66188686
Molecular FormulaC9H15N5S
Molecular Weight225.32 g/mol
Exact Mass225.10
IUPAC Name4-(3-azidopropylamino)thiane-4-carbonitrile
SMILESN#CC1(NCCCN=[N+]=[N-])CCSCC1
InChIInChI=1S/C9H15N5S/c10-8-9(2-6-15-7-3-9)12-4-1-5-13-14-11/h12H,1-7H2
InChIKeyZKFTYDFAVHJNPQ-UHFFFAOYSA-N
XLogP2.07
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 52.07
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 4-(3-azidopropylamino)thiane-4-carbonitrile?
The IUPAC name of 4-(3-azidopropylamino)thiane-4-carbonitrile (CID 66188686) is 4-(3-azidopropylamino)thiane-4-carbonitrile.
What is the SMILES notation for 4-(3-azidopropylamino)thiane-4-carbonitrile?
The canonical SMILES for 4-(3-azidopropylamino)thiane-4-carbonitrile is N#CC1(NCCCN=[N+]=[N-])CCSCC1.
What is the InChIKey of 4-(3-azidopropylamino)thiane-4-carbonitrile?
The InChIKey is ZKFTYDFAVHJNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5S/c10-8-9(2-6-15-7-3-9)12-4-1-5-13-14-11/h12H,1-7H2.
What are the key properties of 4-(3-azidopropylamino)thiane-4-carbonitrile?
4-(3-azidopropylamino)thiane-4-carbonitrile has a molecular weight of 225.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidopropylamino)thiane-4-carbonitrile is sourced from PubChem (CID 66188686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).