3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine

C9H22N4OS — CID 104888242

IUPAC3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine
SMILESCOCCC/N=C(/NN)N(C)CCSC
InChIInChI=1S/C9H22N4OS/c1-13(6-8-15-3)9(12-10)11-5-4-7-14-2/h4-8,10H2,1-3H3,(H,11,12)
InChIKeyQOAQVQRZZFNEFJ-UHFFFAOYSA-N
MW234.37 g/mol
LogP0.14
Rot. Bonds7

About 3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine

3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine (PubChem CID 104888242) has the molecular formula C9H22N4OS and a molecular weight of 234.37 g/mol. Its IUPAC name is 3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine
PubChem CID104888242
Molecular FormulaC9H22N4OS
Molecular Weight234.37 g/mol
Exact Mass234.15
IUPAC Name3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine
SMILESCOCCC/N=C(/NN)N(C)CCSC
InChIInChI=1S/C9H22N4OS/c1-13(6-8-15-3)9(12-10)11-5-4-7-14-2/h4-8,10H2,1-3H3,(H,11,12)
InChIKeyQOAQVQRZZFNEFJ-UHFFFAOYSA-N
XLogP0.14
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 50.14
H-Bond Donors ≤ 52
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

3-amino-2-butyl-1-(3-methoxypropyl)-1-methylguanidine
CID 104885878
3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine
CID 104884958
3-amino-2-(2-methoxyethyl)-1-methyl-1-pentylguanidine
CID 104883678
3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine
CID 104885541
3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine
CID 116512961
3-amino-2-(3-ethoxypropyl)-1-methyl-1-propylguanidine
CID 104883516
3-amino-1-(2-ethoxyethyl)-2-(2-methoxyethyl)-1-methylguanidine
CID 104887493
3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine
CID 104886221
3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
CID 104883670
3-amino-2-(3-methoxypropyl)-1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 116514915
3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine
CID 116513358
3-amino-1-[3-(dimethylamino)propyl]-1-ethyl-2-(2-methoxyethyl)guanidine
CID 102999143

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine (CID 104888242) is 3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine is COCCC/N=C(/NN)N(C)CCSC.
What is the InChIKey of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine?
The InChIKey is QOAQVQRZZFNEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4OS/c1-13(6-8-15-3)9(12-10)11-5-4-7-14-2/h4-8,10H2,1-3H3,(H,11,12).
What are the key properties of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine?
3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine has a molecular weight of 234.37 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 104888242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).