cyclononylmethyl carbamimidothioate

C11H22N2S — CID 153259731

IUPACcyclononylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CCCCCCCC1
InChIInChI=1S/C11H22N2S/c12-11(13)14-9-10-7-5-3-1-2-4-6-8-10/h10H,1-9H2,(H3,12,13)
InChIKeyWUZGJBAAPBACFN-UHFFFAOYSA-N
MW214.38 g/mol
LogP3.36
Rot. Bonds2

About cyclononylmethyl carbamimidothioate

cyclononylmethyl carbamimidothioate (PubChem CID 153259731) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is cyclononylmethyl carbamimidothioate.

Molecular Properties

Compound Namecyclononylmethyl carbamimidothioate
PubChem CID153259731
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Namecyclononylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CCCCCCCC1
InChIInChI=1S/C11H22N2S/c12-11(13)14-9-10-7-5-3-1-2-4-6-8-10/h10H,1-9H2,(H3,12,13)
InChIKeyWUZGJBAAPBACFN-UHFFFAOYSA-N
XLogP3.36
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 53.36
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 cyclononylmethyl carbamimidothioate?
The IUPAC name of cyclononylmethyl carbamimidothioate (CID 153259731) is cyclononylmethyl carbamimidothioate.
What is the SMILES notation for cyclononylmethyl carbamimidothioate?
The canonical SMILES for cyclononylmethyl carbamimidothioate is [H]/N=C(\N)SCC1CCCCCCCC1.
What is the InChIKey of cyclononylmethyl carbamimidothioate?
The InChIKey is WUZGJBAAPBACFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c12-11(13)14-9-10-7-5-3-1-2-4-6-8-10/h10H,1-9H2,(H3,12,13).
What are the key properties of cyclononylmethyl carbamimidothioate?
cyclononylmethyl carbamimidothioate has a molecular weight of 214.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclononylmethyl carbamimidothioate is sourced from PubChem (CID 153259731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).