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

C10H22N4OS — CID 104883662

IUPAC3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine
SMILESCOCCC/N=C(\NN)N(C)C1CCSC1
InChIInChI=1S/C10H22N4OS/c1-14(9-4-7-16-8-9)10(13-11)12-5-3-6-15-2/h9H,3-8,11H2,1-2H3,(H,12,13)
InChIKeyKRAZQXDUKQWUAP-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.28
Rot. Bonds5

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

3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine (PubChem CID 104883662) has the molecular formula C10H22N4OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine.

Molecular Properties

Compound Name3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine
PubChem CID104883662
Molecular FormulaC10H22N4OS
Molecular Weight246.38 g/mol
Exact Mass246.15
IUPAC Name3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine
SMILESCOCCC/N=C(\NN)N(C)C1CCSC1
InChIInChI=1S/C10H22N4OS/c1-14(9-4-7-16-8-9)10(13-11)12-5-3-6-15-2/h9H,3-8,11H2,1-2H3,(H,12,13)
InChIKeyKRAZQXDUKQWUAP-UHFFFAOYSA-N
XLogP0.28
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.28
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-1,2-dimethyl-1-(thiolan-3-yl)guanidine
CID 104881985
1-amino-2-(3-methoxypropyl)-3-(thiolan-3-yl)guanidine
CID 103065587
3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine
CID 104887750
3-amino-2-(2-methoxyethyl)-1-methyl-1-(oxan-4-yl)guanidine
CID 104884085
3-amino-2-cyclopentyl-1-methyl-1-(thiolan-3-yl)guanidine
CID 104883663
3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine
CID 104885541
3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1-methylpiperidin-4-yl)guanidine
CID 104883188
3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine
CID 104884958
3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine
CID 104886221
3-amino-2-butyl-1-cyclohexyl-1-methylguanidine
CID 104883178
3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine
CID 104888242
3-amino-2-butyl-1-(3-methoxypropyl)-1-methylguanidine
CID 104885878

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine?
The IUPAC name of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine (CID 104883662) is 3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine.
What is the SMILES notation for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine?
The canonical SMILES for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine is COCCC/N=C(\NN)N(C)C1CCSC1.
What is the InChIKey of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine?
The InChIKey is KRAZQXDUKQWUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4OS/c1-14(9-4-7-16-8-9)10(13-11)12-5-3-6-15-2/h9H,3-8,11H2,1-2H3,(H,12,13).
What are the key properties of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine?
3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine has a molecular weight of 246.38 g/mol, XLogP of 0.28, 5 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-(thiolan-3-yl)guanidine is sourced from PubChem (CID 104883662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).