1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine

C12H25N3O2S — CID 111143342

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CCC(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H25N3O2S/c1-4-13-12(14-7-5-10(2)3)15-11-6-8-18(16,17)9-11/h10-11H,4-9H2,1-3H3,(H2,13,14,15)
InChIKeyKPLVTMBNNZUQJR-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.77
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine (PubChem CID 111143342) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
PubChem CID111143342
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CCC(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H25N3O2S/c1-4-13-12(14-7-5-10(2)3)15-11-6-8-18(16,17)9-11/h10-11H,4-9H2,1-3H3,(H2,13,14,15)
InChIKeyKPLVTMBNNZUQJR-UHFFFAOYSA-N
XLogP0.77
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.77
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-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111141947
2-[3-[benzyl(methyl)amino]butyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111835075
2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827751
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142721
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide
CID 111971238
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111142358
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine (CID 111143342) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine is CCN/C(=N\CCC(C)C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine?
The InChIKey is KPLVTMBNNZUQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-4-13-12(14-7-5-10(2)3)15-11-6-8-18(16,17)9-11/h10-11H,4-9H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine has a molecular weight of 275.42 g/mol, XLogP of 0.77, 5 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)-3-ethyl-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 111143342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).