thiane-4-carboximidamide

C6H12N2S — CID 83677490

IUPACthiane-4-carboximidamide
SMILES[H]/N=C(\N)C1CCSCC1
InChIInChI=1S/C6H12N2S/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H3,7,8)
InChIKeyPXIPUUCWGORUNN-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.07
Rot. Bonds1

About thiane-4-carboximidamide

thiane-4-carboximidamide (PubChem CID 83677490) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is thiane-4-carboximidamide.

Molecular Properties

Compound Namethiane-4-carboximidamide
PubChem CID83677490
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Namethiane-4-carboximidamide
SMILES[H]/N=C(\N)C1CCSCC1
InChIInChI=1S/C6H12N2S/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H3,7,8)
InChIKeyPXIPUUCWGORUNN-UHFFFAOYSA-N
XLogP1.07
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiane-4-carboximidamide?
The IUPAC name of thiane-4-carboximidamide (CID 83677490) is thiane-4-carboximidamide.
What is the SMILES notation for thiane-4-carboximidamide?
The canonical SMILES for thiane-4-carboximidamide is [H]/N=C(\N)C1CCSCC1.
What is the InChIKey of thiane-4-carboximidamide?
The InChIKey is PXIPUUCWGORUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H3,7,8).
What are the key properties of thiane-4-carboximidamide?
thiane-4-carboximidamide has a molecular weight of 144.24 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiane-4-carboximidamide is sourced from PubChem (CID 83677490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).