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

C8H18N4S — CID 104883660

IUPAC3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine
SMILESCC/N=C(\NN)N(C)C1CCSC1
InChIInChI=1S/C8H18N4S/c1-3-10-8(11-9)12(2)7-4-5-13-6-7/h7H,3-6,9H2,1-2H3,(H,10,11)
InChIKeyNMZYTNOBADPFIY-UHFFFAOYSA-N
MW202.33 g/mol
LogP0.26
Rot. Bonds2

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

3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine (PubChem CID 104883660) has the molecular formula C8H18N4S and a molecular weight of 202.33 g/mol. Its IUPAC name is 3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine.

Molecular Properties

Compound Name3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine
PubChem CID104883660
Molecular FormulaC8H18N4S
Molecular Weight202.33 g/mol
Exact Mass202.13
IUPAC Name3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine
SMILESCC/N=C(\NN)N(C)C1CCSC1
InChIInChI=1S/C8H18N4S/c1-3-10-8(11-9)12(2)7-4-5-13-6-7/h7H,3-6,9H2,1-2H3,(H,10,11)
InChIKeyNMZYTNOBADPFIY-UHFFFAOYSA-N
XLogP0.26
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine?
The IUPAC name of 3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine (CID 104883660) is 3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine.
What is the SMILES notation for 3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine?
The canonical SMILES for 3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine is CC/N=C(\NN)N(C)C1CCSC1.
What is the InChIKey of 3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine?
The InChIKey is NMZYTNOBADPFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S/c1-3-10-8(11-9)12(2)7-4-5-13-6-7/h7H,3-6,9H2,1-2H3,(H,10,11).
What are the key properties of 3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine?
3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine has a molecular weight of 202.33 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethyl-1-methyl-1-(thiolan-3-yl)guanidine is sourced from PubChem (CID 104883660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).