1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine

C8H18N4S — CID 104882383

IUPAC1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine
SMILESC/N=C(\NN)NCC1(C)CCCS1
InChIInChI=1S/C8H18N4S/c1-8(4-3-5-13-8)6-11-7(10-2)12-9/h3-6,9H2,1-2H3,(H2,10,11,12)
InChIKeyDFKDSNAJJYMABZ-UHFFFAOYSA-N
MW202.33 g/mol
LogP0.31
Rot. Bonds2

About 1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine

1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine (PubChem CID 104882383) has the molecular formula C8H18N4S and a molecular weight of 202.33 g/mol. Its IUPAC name is 1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine
PubChem CID104882383
Molecular FormulaC8H18N4S
Molecular Weight202.33 g/mol
Exact Mass202.13
IUPAC Name1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine
SMILESC/N=C(\NN)NCC1(C)CCCS1
InChIInChI=1S/C8H18N4S/c1-8(4-3-5-13-8)6-11-7(10-2)12-9/h3-6,9H2,1-2H3,(H2,10,11,12)
InChIKeyDFKDSNAJJYMABZ-UHFFFAOYSA-N
XLogP0.31
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 50.31
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-[(2-methylthiolan-2-yl)methyl]guanidine?
The IUPAC name of 1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine (CID 104882383) is 1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine.
What is the SMILES notation for 1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine?
The canonical SMILES for 1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine is C/N=C(\NN)NCC1(C)CCCS1.
What is the InChIKey of 1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine?
The InChIKey is DFKDSNAJJYMABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S/c1-8(4-3-5-13-8)6-11-7(10-2)12-9/h3-6,9H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine?
1-amino-2-methyl-3-[(2-methylthiolan-2-yl)methyl]guanidine has a molecular weight of 202.33 g/mol, XLogP of 0.31, 2 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-[(2-methylthiolan-2-yl)methyl]guanidine is sourced from PubChem (CID 104882383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).