2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine

C9H19N3O2S — CID 62363544

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O2S/c1-2-4-11-9(10)12-6-8-3-5-15(13,14)7-8/h8H,2-7H2,1H3,(H3,10,11,12)
InChIKeyKARVRWUUUVQGCX-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.26
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine

2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine (PubChem CID 62363544) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine
PubChem CID62363544
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O2S/c1-2-4-11-9(10)12-6-8-3-5-15(13,14)7-8/h8H,2-7H2,1H3,(H3,10,11,12)
InChIKeyKARVRWUUUVQGCX-UHFFFAOYSA-N
XLogP-0.26
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.26
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 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine (CID 62363544) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine is CCCN/C(N)=N/CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine?
The InChIKey is KARVRWUUUVQGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-2-4-11-9(10)12-6-8-3-5-15(13,14)7-8/h8H,2-7H2,1H3,(H3,10,11,12).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine?
2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine has a molecular weight of 233.34 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propylguanidine is sourced from PubChem (CID 62363544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).