1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine

C7H18N4OS — CID 104882454

IUPAC1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine
SMILESC/N=C(\NN)NCCC(C)S(C)=O
InChIInChI=1S/C7H18N4OS/c1-6(13(3)12)4-5-10-7(9-2)11-8/h6H,4-5,8H2,1-3H3,(H2,9,10,11)
InChIKeyNIBHTTFXJIVCSX-UHFFFAOYSA-N
MW206.31 g/mol
LogP-0.82
Rot. Bonds4

About 1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine

1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine (PubChem CID 104882454) has the molecular formula C7H18N4OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine.

Molecular Properties

Compound Name1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine
PubChem CID104882454
Molecular FormulaC7H18N4OS
Molecular Weight206.31 g/mol
Exact Mass206.12
IUPAC Name1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine
SMILESC/N=C(\NN)NCCC(C)S(C)=O
InChIInChI=1S/C7H18N4OS/c1-6(13(3)12)4-5-10-7(9-2)11-8/h6H,4-5,8H2,1-3H3,(H2,9,10,11)
InChIKeyNIBHTTFXJIVCSX-UHFFFAOYSA-N
XLogP-0.82
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
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 1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine?
The IUPAC name of 1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine (CID 104882454) is 1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine.
What is the SMILES notation for 1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine?
The canonical SMILES for 1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine is C/N=C(\NN)NCCC(C)S(C)=O.
What is the InChIKey of 1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine?
The InChIKey is NIBHTTFXJIVCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N4OS/c1-6(13(3)12)4-5-10-7(9-2)11-8/h6H,4-5,8H2,1-3H3,(H2,9,10,11).
What are the key properties of 1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine?
1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine has a molecular weight of 206.31 g/mol, XLogP of -0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-3-(3-methylsulfinylbutyl)guanidine is sourced from PubChem (CID 104882454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).