2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine

C8H17N3S — CID 62361657

IUPAC2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine
SMILESCC/N=C(\N)N(C)C1CCSC1
InChIInChI=1S/C8H17N3S/c1-3-10-8(9)11(2)7-4-5-12-6-7/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyVQVXWOCWPCHIKP-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.76
Rot. Bonds2

About 2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine

2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine (PubChem CID 62361657) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine.

Molecular Properties

Compound Name2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine
PubChem CID62361657
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine
SMILESCC/N=C(\N)N(C)C1CCSC1
InChIInChI=1S/C8H17N3S/c1-3-10-8(9)11(2)7-4-5-12-6-7/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyVQVXWOCWPCHIKP-UHFFFAOYSA-N
XLogP0.76
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
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-methyl-1-(thiolan-3-yl)guanidine?
The IUPAC name of 2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine (CID 62361657) is 2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine.
What is the SMILES notation for 2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine?
The canonical SMILES for 2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine is CC/N=C(\N)N(C)C1CCSC1.
What is the InChIKey of 2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine?
The InChIKey is VQVXWOCWPCHIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-3-10-8(9)11(2)7-4-5-12-6-7/h7H,3-6H2,1-2H3,(H2,9,10).
What are the key properties of 2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine?
2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine has a molecular weight of 187.31 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine is sourced from PubChem (CID 62361657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).