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

C7H15N3O2S — CID 62361184

IUPAC1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine
SMILESC/N=C(\N)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N3O2S/c1-9-7(8)10(2)6-3-4-13(11,12)5-6/h6H,3-5H2,1-2H3,(H2,8,9)
InChIKeyBBUYKGWPFLFPBF-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.95
Rot. Bonds1

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

1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine (PubChem CID 62361184) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine
PubChem CID62361184
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine
SMILESC/N=C(\N)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N3O2S/c1-9-7(8)10(2)6-3-4-13(11,12)5-6/h6H,3-5H2,1-2H3,(H2,8,9)
InChIKeyBBUYKGWPFLFPBF-UHFFFAOYSA-N
XLogP-0.95
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine (CID 62361184) is 1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine is C/N=C(\N)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine?
The InChIKey is BBUYKGWPFLFPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-9-7(8)10(2)6-3-4-13(11,12)5-6/h6H,3-5H2,1-2H3,(H2,8,9).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine?
1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine has a molecular weight of 205.28 g/mol, XLogP of -0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1,2-dimethylguanidine is sourced from PubChem (CID 62361184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).