2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine

C13H19N3S — CID 113247076

IUPAC2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine
SMILESCSC1CCC(/N=C(\N)Nc2ccccc2)C1
InChIInChI=1S/C13H19N3S/c1-17-12-8-7-11(9-12)16-13(14)15-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H3,14,15,16)
InChIKeyNPRRQNSKQDXZIB-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.70
Rot. Bonds3

About 2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine

2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine (PubChem CID 113247076) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine.

Molecular Properties

Compound Name2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine
PubChem CID113247076
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine
SMILESCSC1CCC(/N=C(\N)Nc2ccccc2)C1
InChIInChI=1S/C13H19N3S/c1-17-12-8-7-11(9-12)16-13(14)15-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H3,14,15,16)
InChIKeyNPRRQNSKQDXZIB-UHFFFAOYSA-N
XLogP2.70
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.70
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 2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine?
The IUPAC name of 2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine (CID 113247076) is 2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine.
What is the SMILES notation for 2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine?
The canonical SMILES for 2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine is CSC1CCC(/N=C(\N)Nc2ccccc2)C1.
What is the InChIKey of 2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine?
The InChIKey is NPRRQNSKQDXZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-17-12-8-7-11(9-12)16-13(14)15-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H3,14,15,16).
What are the key properties of 2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine?
2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine has a molecular weight of 249.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylcyclopentyl)-1-phenylguanidine is sourced from PubChem (CID 113247076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).