4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide

C11H23N3O2S — CID 65252742

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H23N3O2S/c1-11(2,10(12)13)5-6-14(3)9-4-7-17(15,16)8-9/h9H,4-8H2,1-3H3,(H3,12,13)
InChIKeyPACCTROUKGRAEP-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.46
Rot. Bonds5

About 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide

4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide (PubChem CID 65252742) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide
PubChem CID65252742
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H23N3O2S/c1-11(2,10(12)13)5-6-14(3)9-4-7-17(15,16)8-9/h9H,4-8H2,1-3H3,(H3,12,13)
InChIKeyPACCTROUKGRAEP-UHFFFAOYSA-N
XLogP0.46
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide
CID 63176291
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 62561588
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypentanimidamide
CID 54966234
N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide
CID 43648745
2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide
CID 164654850
N'-(1,1-dioxothiolan-3-yl)-2-ethyl-N'-methylbutane-1,4-diamine
CID 81080824
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide
CID 64537074
2-amino-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
CID 61266565
N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine
CID 62256858
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 76893547
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117783

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide (CID 65252742) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide is [H]/N=C(\N)C(C)(C)CCN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide?
The InChIKey is PACCTROUKGRAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-11(2,10(12)13)5-6-14(3)9-4-7-17(15,16)8-9/h9H,4-8H2,1-3H3,(H3,12,13).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide has a molecular weight of 261.39 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide is sourced from PubChem (CID 65252742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).