2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine

C9H19N3O2S — CID 62361537

IUPAC2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19N3O2S/c1-7(2)11-9(10)12-8-3-5-15(13,14)6-4-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyQRRIUMDVQXDJFR-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.12
Rot. Bonds2

About 2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine

2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine (PubChem CID 62361537) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine
PubChem CID62361537
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19N3O2S/c1-7(2)11-9(10)12-8-3-5-15(13,14)6-4-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyQRRIUMDVQXDJFR-UHFFFAOYSA-N
XLogP-0.12
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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 2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine (CID 62361537) is 2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine is CC(C)N/C(N)=N/C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine?
The InChIKey is QRRIUMDVQXDJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-7(2)11-9(10)12-8-3-5-15(13,14)6-4-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12).
What are the key properties of 2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine?
2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine has a molecular weight of 233.34 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-1-propan-2-ylguanidine is sourced from PubChem (CID 62361537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).