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

C9H19N3O2S — CID 62363545

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O2S/c1-7(2)12-9(10)11-5-8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyZGZGRVVIUPCWIC-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.27
Rot. Bonds3

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

2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine (PubChem CID 62363545) 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-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine
PubChem CID62363545
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O2S/c1-7(2)12-9(10)11-5-8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyZGZGRVVIUPCWIC-UHFFFAOYSA-N
XLogP-0.27
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.27
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-Cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 55063969
N-(1,1-dioxothiolan-3-yl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61245805
N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 62133253
1-(1,1-Dioxothiolan-3-yl)-2-methylguanidine
CID 62358979
1-[(1,1-Dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 62360080
1-(1,1-Dioxothiolan-3-yl)-2-ethylguanidine
CID 62361510
1-(1,1-Dioxothiolan-3-yl)-2-propylguanidine
CID 62361511
2-(1,1-Dioxothiolan-3-yl)-1-propan-2-ylguanidine
CID 62361512
2-(1,1-Dioxothian-4-yl)-1-propan-2-ylguanidine
CID 62361537
1-(1,1-Dioxothian-4-yl)-2-(2-methylpropyl)guanidine
CID 62361540
2-Cyclopropyl-1-(1,1-dioxothiolan-3-yl)guanidine
CID 62361730
1-Tert-butyl-2-(1,1-dioxothiolan-3-yl)guanidine
CID 62361731

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine (CID 62363545) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine?
The InChIKey is ZGZGRVVIUPCWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-7(2)12-9(10)11-5-8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine?
2-[(1,1-dioxothiolan-3-yl)methyl]-1-propan-2-ylguanidine has a molecular weight of 233.34 g/mol, XLogP of -0.27, 3 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-propan-2-ylguanidine is sourced from PubChem (CID 62363545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).