2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine

C8H17N3O2S — CID 62361512

IUPAC2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/C1CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O2S/c1-6(2)10-8(9)11-7-3-4-14(12,13)5-7/h6-7H,3-5H2,1-2H3,(H3,9,10,11)
InChIKeyLCMNUYVRXGEPEN-UHFFFAOYSA-N
MW219.31 g/mol
LogP-0.51
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine

2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine (PubChem CID 62361512) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine
PubChem CID62361512
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/C1CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O2S/c1-6(2)10-8(9)11-7-3-4-14(12,13)5-7/h6-7H,3-5H2,1-2H3,(H3,9,10,11)
InChIKeyLCMNUYVRXGEPEN-UHFFFAOYSA-N
XLogP-0.51
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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'}

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Related Compounds

1-(3-Fluoropropyl)-2-methyl-3-(4-methylsulfonylbutan-2-yl)guanidine
CID 109827259
1-Ethyl-2-(3-fluoropropyl)-3-(4-methylsulfonylbutan-2-yl)guanidine
CID 109829364
1-(1,1-Dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778350
1-(1,1-Dioxothiolan-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778351
1-(1,1-Dioxothiolan-3-yl)-2-methyl-3-(5,5,5-trifluoropentyl)guanidine
CID 112431614
1-(1,1-Dioxothiolan-3-yl)-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine
CID 112431658
N-(1,1-dioxothiolan-3-yl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43439889
N-(1,1-dioxothiolan-3-yl)-4-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43439892
1-(1,1-Dioxothiolan-3-yl)-2-methylguanidine
CID 62358979
2-Methyl-1-(3-methylsulfonylpropyl)guanidine
CID 62359165
1-(1,1-Dioxothian-4-yl)-2-methylguanidine
CID 62359343
1-(1,1-Dioxothiolan-3-yl)-1,2-dimethylguanidine
CID 62361184

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine (CID 62361512) is 2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine is CC(C)N/C(N)=N/C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine?
The InChIKey is LCMNUYVRXGEPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-6(2)10-8(9)11-7-3-4-14(12,13)5-7/h6-7H,3-5H2,1-2H3,(H3,9,10,11).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine?
2-(1,1-dioxothiolan-3-yl)-1-propan-2-ylguanidine has a molecular weight of 219.31 g/mol, XLogP of -0.51, 2 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)-1-propan-2-ylguanidine is sourced from PubChem (CID 62361512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).