1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine

C9H19N3O2S — CID 62361731

IUPAC1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine
SMILESCC(C)(C)N/C(N)=N/C1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O2S/c1-9(2,3)12-8(10)11-7-4-5-15(13,14)6-7/h7H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyFHTUQWWBVBLNKE-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.12
Rot. Bonds1

About 1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine

1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine (PubChem CID 62361731) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine
PubChem CID62361731
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine
SMILESCC(C)(C)N/C(N)=N/C1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O2S/c1-9(2,3)12-8(10)11-7-4-5-15(13,14)6-7/h7H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyFHTUQWWBVBLNKE-UHFFFAOYSA-N
XLogP-0.12
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
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-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine?
The IUPAC name of 1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine (CID 62361731) is 1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine is CC(C)(C)N/C(N)=N/C1CCS(=O)(=O)C1.
What is the InChIKey of 1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine?
The InChIKey is FHTUQWWBVBLNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-9(2,3)12-8(10)11-7-4-5-15(13,14)6-7/h7H,4-6H2,1-3H3,(H3,10,11,12).
What are the key properties of 1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine?
1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine has a molecular weight of 233.34 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine is sourced from PubChem (CID 62361731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).