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

C8H17N3O2S — CID 62361511

IUPAC1-(1,1-dioxothiolan-3-yl)-2-propylguanidine
SMILESCCC/N=C(\N)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O2S/c1-2-4-10-8(9)11-7-3-5-14(12,13)6-7/h7H,2-6H2,1H3,(H3,9,10,11)
InChIKeyMFOIEVNPOLCUML-UHFFFAOYSA-N
MW219.31 g/mol
LogP-0.51
Rot. Bonds3

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

1-(1,1-dioxothiolan-3-yl)-2-propylguanidine (PubChem CID 62361511) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-propylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-propylguanidine
PubChem CID62361511
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-propylguanidine
SMILESCCC/N=C(\N)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O2S/c1-2-4-10-8(9)11-7-3-5-14(12,13)6-7/h7H,2-6H2,1H3,(H3,9,10,11)
InChIKeyMFOIEVNPOLCUML-UHFFFAOYSA-N
XLogP-0.51
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.51
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'}

Analyze 1-(1,1-dioxothiolan-3-yl)-2-propylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-propylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-propylguanidine (CID 62361511) is 1-(1,1-dioxothiolan-3-yl)-2-propylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-propylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-propylguanidine is CCC/N=C(\N)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-propylguanidine?
The InChIKey is MFOIEVNPOLCUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-2-4-10-8(9)11-7-3-5-14(12,13)6-7/h7H,2-6H2,1H3,(H3,9,10,11).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-propylguanidine?
1-(1,1-dioxothiolan-3-yl)-2-propylguanidine has a molecular weight of 219.31 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-propylguanidine is sourced from PubChem (CID 62361511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).