2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine

C9H19N3S — CID 95903132

IUPAC2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine
SMILESCC/N=C(\N)N[C@H]1CC[C@@H](SC)C1
InChIInChI=1S/C9H19N3S/c1-3-11-9(10)12-7-4-5-8(6-7)13-2/h7-8H,3-6H2,1-2H3,(H3,10,11,12)/t7-,8+/m0/s1
InChIKeySSKAJTSKEVHBGZ-JGVFFNPUSA-N
MW201.34 g/mol
LogP1.19
Rot. Bonds3

About 2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine

2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine (PubChem CID 95903132) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine.

Molecular Properties

Compound Name2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine
PubChem CID95903132
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine
SMILESCC/N=C(\N)N[C@H]1CC[C@@H](SC)C1
InChIInChI=1S/C9H19N3S/c1-3-11-9(10)12-7-4-5-8(6-7)13-2/h7-8H,3-6H2,1-2H3,(H3,10,11,12)/t7-,8+/m0/s1
InChIKeySSKAJTSKEVHBGZ-JGVFFNPUSA-N
XLogP1.19
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.19
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-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine?
The IUPAC name of 2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine (CID 95903132) is 2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine.
What is the SMILES notation for 2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine?
The canonical SMILES for 2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine is CC/N=C(\N)N[C@H]1CC[C@@H](SC)C1.
What is the InChIKey of 2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine?
The InChIKey is SSKAJTSKEVHBGZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H19N3S/c1-3-11-9(10)12-7-4-5-8(6-7)13-2/h7-8H,3-6H2,1-2H3,(H3,10,11,12)/t7-,8+/m0/s1.
What are the key properties of 2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine?
2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine has a molecular weight of 201.34 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(1S,3R)-3-methylsulfanylcyclopentyl]guanidine is sourced from PubChem (CID 95903132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).