N-cyanothiane-4-carboxamide

C7H10N2OS — CID 164664168

IUPACN-cyanothiane-4-carboxamide
SMILESN#CNC(=O)C1CCSCC1
InChIInChI=1S/C7H10N2OS/c8-5-9-7(10)6-1-3-11-4-2-6/h6H,1-4H2,(H,9,10)
InChIKeyYMGCAEYADNWIPN-UHFFFAOYSA-N
MW170.24 g/mol
LogP0.73
Rot. Bonds1

About N-cyanothiane-4-carboxamide

N-cyanothiane-4-carboxamide (PubChem CID 164664168) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is N-cyanothiane-4-carboxamide.

Molecular Properties

Compound NameN-cyanothiane-4-carboxamide
PubChem CID164664168
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC NameN-cyanothiane-4-carboxamide
SMILESN#CNC(=O)C1CCSCC1
InChIInChI=1S/C7H10N2OS/c8-5-9-7(10)6-1-3-11-4-2-6/h6H,1-4H2,(H,9,10)
InChIKeyYMGCAEYADNWIPN-UHFFFAOYSA-N
XLogP0.73
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyanothiane-4-carboxamide?
The IUPAC name of N-cyanothiane-4-carboxamide (CID 164664168) is N-cyanothiane-4-carboxamide.
What is the SMILES notation for N-cyanothiane-4-carboxamide?
The canonical SMILES for N-cyanothiane-4-carboxamide is N#CNC(=O)C1CCSCC1.
What is the InChIKey of N-cyanothiane-4-carboxamide?
The InChIKey is YMGCAEYADNWIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c8-5-9-7(10)6-1-3-11-4-2-6/h6H,1-4H2,(H,9,10).
What are the key properties of N-cyanothiane-4-carboxamide?
N-cyanothiane-4-carboxamide has a molecular weight of 170.24 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyanothiane-4-carboxamide is sourced from PubChem (CID 164664168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).