3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine

C7H16N4O2S — CID 104882027

IUPAC3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine
SMILESC/N=C(\NN)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H16N4O2S/c1-9-7(10-8)11(2)6-3-4-14(12,13)5-6/h6H,3-5,8H2,1-2H3,(H,9,10)
InChIKeyYNHCIDLNXLICIK-UHFFFAOYSA-N
MW220.30 g/mol
LogP-1.45
Rot. Bonds1

About 3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine

3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine (PubChem CID 104882027) has the molecular formula C7H16N4O2S and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine
PubChem CID104882027
Molecular FormulaC7H16N4O2S
Molecular Weight220.30 g/mol
Exact Mass220.10
IUPAC Name3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine
SMILESC/N=C(\NN)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H16N4O2S/c1-9-7(10-8)11(2)6-3-4-14(12,13)5-6/h6H,3-5,8H2,1-2H3,(H,9,10)
InChIKeyYNHCIDLNXLICIK-UHFFFAOYSA-N
XLogP-1.45
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine?
The IUPAC name of 3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine (CID 104882027) is 3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine.
What is the SMILES notation for 3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine?
The canonical SMILES for 3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine is C/N=C(\NN)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine?
The InChIKey is YNHCIDLNXLICIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O2S/c1-9-7(10-8)11(2)6-3-4-14(12,13)5-6/h6H,3-5,8H2,1-2H3,(H,9,10).
What are the key properties of 3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine?
3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine has a molecular weight of 220.30 g/mol, XLogP of -1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine is sourced from PubChem (CID 104882027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).