cycloheptylmethyl carbamimidothioate

C9H18N2S — CID 142830431

IUPACcycloheptylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CCCCCC1
InChIInChI=1S/C9H18N2S/c10-9(11)12-7-8-5-3-1-2-4-6-8/h8H,1-7H2,(H3,10,11)
InChIKeyQWEDRMXJPABYDV-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.58
Rot. Bonds2

About cycloheptylmethyl carbamimidothioate

cycloheptylmethyl carbamimidothioate (PubChem CID 142830431) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is cycloheptylmethyl carbamimidothioate.

Molecular Properties

Compound Namecycloheptylmethyl carbamimidothioate
PubChem CID142830431
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Namecycloheptylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CCCCCC1
InChIInChI=1S/C9H18N2S/c10-9(11)12-7-8-5-3-1-2-4-6-8/h8H,1-7H2,(H3,10,11)
InChIKeyQWEDRMXJPABYDV-UHFFFAOYSA-N
XLogP2.58
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.58
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 cycloheptylmethyl carbamimidothioate?
The IUPAC name of cycloheptylmethyl carbamimidothioate (CID 142830431) is cycloheptylmethyl carbamimidothioate.
What is the SMILES notation for cycloheptylmethyl carbamimidothioate?
The canonical SMILES for cycloheptylmethyl carbamimidothioate is [H]/N=C(\N)SCC1CCCCCC1.
What is the InChIKey of cycloheptylmethyl carbamimidothioate?
The InChIKey is QWEDRMXJPABYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c10-9(11)12-7-8-5-3-1-2-4-6-8/h8H,1-7H2,(H3,10,11).
What are the key properties of cycloheptylmethyl carbamimidothioate?
cycloheptylmethyl carbamimidothioate has a molecular weight of 186.32 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptylmethyl carbamimidothioate is sourced from PubChem (CID 142830431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).