cyclohexylmethyl N-phenylprop-2-ynimidothioate

C16H19NS — CID 58579757

IUPACcyclohexylmethyl N-phenylprop-2-ynimidothioate
SMILESC#C/C(=N\c1ccccc1)SCC1CCCCC1
InChIInChI=1S/C16H19NS/c1-2-16(17-15-11-7-4-8-12-15)18-13-14-9-5-3-6-10-14/h1,4,7-8,11-12,14H,3,5-6,9-10,13H2/b17-16+
InChIKeyRYXCELWGDNMIMV-WUKNDPDISA-N
MW257.40 g/mol
LogP4.66
Rot. Bonds3

About cyclohexylmethyl N-phenylprop-2-ynimidothioate

cyclohexylmethyl N-phenylprop-2-ynimidothioate (PubChem CID 58579757) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is cyclohexylmethyl N-phenylprop-2-ynimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl N-phenylprop-2-ynimidothioate
PubChem CID58579757
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Namecyclohexylmethyl N-phenylprop-2-ynimidothioate
SMILESC#C/C(=N\c1ccccc1)SCC1CCCCC1
InChIInChI=1S/C16H19NS/c1-2-16(17-15-11-7-4-8-12-15)18-13-14-9-5-3-6-10-14/h1,4,7-8,11-12,14H,3,5-6,9-10,13H2/b17-16+
InChIKeyRYXCELWGDNMIMV-WUKNDPDISA-N
XLogP4.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-phenylprop-2-ynimidothioate?
The IUPAC name of cyclohexylmethyl N-phenylprop-2-ynimidothioate (CID 58579757) is cyclohexylmethyl N-phenylprop-2-ynimidothioate.
What is the SMILES notation for cyclohexylmethyl N-phenylprop-2-ynimidothioate?
The canonical SMILES for cyclohexylmethyl N-phenylprop-2-ynimidothioate is C#C/C(=N\c1ccccc1)SCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl N-phenylprop-2-ynimidothioate?
The InChIKey is RYXCELWGDNMIMV-WUKNDPDISA-N. The full InChI is InChI=1S/C16H19NS/c1-2-16(17-15-11-7-4-8-12-15)18-13-14-9-5-3-6-10-14/h1,4,7-8,11-12,14H,3,5-6,9-10,13H2/b17-16+.
What are the key properties of cyclohexylmethyl N-phenylprop-2-ynimidothioate?
cyclohexylmethyl N-phenylprop-2-ynimidothioate has a molecular weight of 257.40 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-phenylprop-2-ynimidothioate is sourced from PubChem (CID 58579757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).