1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine

C10H22N4OS — CID 103065593

IUPAC1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine
SMILESCCOCCC/N=C(\NN)NC1CCSC1
InChIInChI=1S/C10H22N4OS/c1-2-15-6-3-5-12-10(14-11)13-9-4-7-16-8-9/h9H,2-8,11H2,1H3,(H2,12,13,14)
InChIKeyHASJGZDXRVWFQN-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.33
Rot. Bonds6

About 1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine

1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine (PubChem CID 103065593) has the molecular formula C10H22N4OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine
PubChem CID103065593
Molecular FormulaC10H22N4OS
Molecular Weight246.38 g/mol
Exact Mass246.15
IUPAC Name1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine
SMILESCCOCCC/N=C(\NN)NC1CCSC1
InChIInChI=1S/C10H22N4OS/c1-2-15-6-3-5-12-10(14-11)13-9-4-7-16-8-9/h9H,2-8,11H2,1H3,(H2,12,13,14)
InChIKeyHASJGZDXRVWFQN-UHFFFAOYSA-N
XLogP0.33
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine?
The IUPAC name of 1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine (CID 103065593) is 1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine.
What is the SMILES notation for 1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine?
The canonical SMILES for 1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine is CCOCCC/N=C(\NN)NC1CCSC1.
What is the InChIKey of 1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine?
The InChIKey is HASJGZDXRVWFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4OS/c1-2-15-6-3-5-12-10(14-11)13-9-4-7-16-8-9/h9H,2-8,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine?
1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine has a molecular weight of 246.38 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-ethoxypropyl)-3-(thiolan-3-yl)guanidine is sourced from PubChem (CID 103065593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).