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

C9H20N4OS — CID 103065587

IUPAC1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine
SMILESCOCCC/N=C(\NN)NC1CCSC1
InChIInChI=1S/C9H20N4OS/c1-14-5-2-4-11-9(13-10)12-8-3-6-15-7-8/h8H,2-7,10H2,1H3,(H2,11,12,13)
InChIKeyIVQZEXJFFJEJJA-UHFFFAOYSA-N
MW232.35 g/mol
LogP-0.06
Rot. Bonds5

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

1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine (PubChem CID 103065587) has the molecular formula C9H20N4OS and a molecular weight of 232.35 g/mol. Its IUPAC name is 1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine
PubChem CID103065587
Molecular FormulaC9H20N4OS
Molecular Weight232.35 g/mol
Exact Mass232.14
IUPAC Name1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine
SMILESCOCCC/N=C(\NN)NC1CCSC1
InChIInChI=1S/C9H20N4OS/c1-14-5-2-4-11-9(13-10)12-8-3-6-15-7-8/h8H,2-7,10H2,1H3,(H2,11,12,13)
InChIKeyIVQZEXJFFJEJJA-UHFFFAOYSA-N
XLogP-0.06
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 5-0.06
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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Related Compounds

1-amino-2-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)guanidine
CID 104883732
1-amino-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 104885498
3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine
CID 104883662
1-amino-3-(3-methoxy-2,2-dimethylcyclobutyl)-2-(3-methoxypropyl)guanidine
CID 114121174
1-amino-3-(2,2-diethyloxan-4-yl)-2-(2-methoxyethyl)guanidine
CID 104887998
1-amino-3-(2-cyclobutylethyl)-2-(3-methoxypropyl)guanidine
CID 104888654
1-amino-3-(1-cyclopropylpropan-2-yl)-2-(3-methoxypropyl)guanidine
CID 104886210
1-amino-3-(3,4-dimethylcyclohexyl)-2-(3-ethoxypropyl)guanidine
CID 104886733
1-cyclopropyl-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110989253
1-amino-3-cyclohexyl-2-(thiolan-3-ylmethyl)guanidine
CID 107299078
1-amino-3-cyclopropyl-2-(3-methoxy-2-methylpropyl)guanidine
CID 104885101
1-amino-3-cyclopropyl-2-[3-(diethylamino)propyl]guanidine
CID 104883068

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine?
The IUPAC name of 1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine (CID 103065587) is 1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine.
What is the SMILES notation for 1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine?
The canonical SMILES for 1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine is COCCC/N=C(\NN)NC1CCSC1.
What is the InChIKey of 1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine?
The InChIKey is IVQZEXJFFJEJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4OS/c1-14-5-2-4-11-9(13-10)12-8-3-6-15-7-8/h8H,2-7,10H2,1H3,(H2,11,12,13).
What are the key properties of 1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine?
1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine has a molecular weight of 232.35 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine is sourced from PubChem (CID 103065587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).