2-[(1-methylsulfinylcyclopropyl)methyl]guanidine

C6H13N3OS — CID 131209473

IUPAC2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
SMILESCS(=O)C1(CN=C(N)N)CC1
InChIInChI=1S/C6H13N3OS/c1-11(10)6(2-3-6)4-9-5(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyQKUYJBHXMIPPGN-UHFFFAOYSA-N
MW175.26 g/mol
LogP-0.83
Rot. Bonds3

About 2-[(1-methylsulfinylcyclopropyl)methyl]guanidine

2-[(1-methylsulfinylcyclopropyl)methyl]guanidine (PubChem CID 131209473) has the molecular formula C6H13N3OS and a molecular weight of 175.26 g/mol. Its IUPAC name is 2-[(1-methylsulfinylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
PubChem CID131209473
Molecular FormulaC6H13N3OS
Molecular Weight175.26 g/mol
Exact Mass175.08
IUPAC Name2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
SMILESCS(=O)C1(CN=C(N)N)CC1
InChIInChI=1S/C6H13N3OS/c1-11(10)6(2-3-6)4-9-5(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyQKUYJBHXMIPPGN-UHFFFAOYSA-N
XLogP-0.83
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfinylcyclopropyl)methyl]guanidine?
The IUPAC name of 2-[(1-methylsulfinylcyclopropyl)methyl]guanidine (CID 131209473) is 2-[(1-methylsulfinylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 2-[(1-methylsulfinylcyclopropyl)methyl]guanidine?
The canonical SMILES for 2-[(1-methylsulfinylcyclopropyl)methyl]guanidine is CS(=O)C1(CN=C(N)N)CC1.
What is the InChIKey of 2-[(1-methylsulfinylcyclopropyl)methyl]guanidine?
The InChIKey is QKUYJBHXMIPPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3OS/c1-11(10)6(2-3-6)4-9-5(7)8/h2-4H2,1H3,(H4,7,8,9).
What are the key properties of 2-[(1-methylsulfinylcyclopropyl)methyl]guanidine?
2-[(1-methylsulfinylcyclopropyl)methyl]guanidine has a molecular weight of 175.26 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfinylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 131209473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).