2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide

C8H17N3O2S — CID 164654850

IUPAC2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide
SMILES[H]/N=C(\N)CN(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H17N3O2S/c1-11(6-8(9)10)7-2-4-14(12,13)5-3-7/h7H,2-6H2,1H3,(H3,9,10)
InChIKeyAJPNENKYGFMFFE-UHFFFAOYSA-N
MW219.31 g/mol
LogP-0.57
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide

2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide (PubChem CID 164654850) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide
PubChem CID164654850
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide
SMILES[H]/N=C(\N)CN(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H17N3O2S/c1-11(6-8(9)10)7-2-4-14(12,13)5-3-7/h7H,2-6H2,1H3,(H3,9,10)
InChIKeyAJPNENKYGFMFFE-UHFFFAOYSA-N
XLogP-0.57
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.57
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

1-(1,1-dioxothian-4-yl)-1-methylhydrazine
CID 145167794
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide
CID 65252742
2-[cyclopentylsulfonyl(methyl)amino]ethanimidamide
CID 105361938
2-[hydroxy(methyl)amino]ethanimidamide
CID 87382268
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103069493
3-[(4-ethylcyclohexyl)-methylamino]propanimidamide
CID 61448961
1,1-dioxothiolane-3-carboximidamide
CID 61057340
4-N-(1,1-dioxothian-4-yl)-4-N-methylcyclohexane-1,4-diamine
CID 79121119
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide
CID 64537074
3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide
CID 55142333
N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide
CID 63176291
2-[cyclopentyl(3,3-dimethylbutylsulfonyl)amino]ethanimidamide
CID 103522003

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide (CID 164654850) is 2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide is [H]/N=C(\N)CN(C)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide?
The InChIKey is AJPNENKYGFMFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-11(6-8(9)10)7-2-4-14(12,13)5-3-7/h7H,2-6H2,1H3,(H3,9,10).
What are the key properties of 2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide?
2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide has a molecular weight of 219.31 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide is sourced from PubChem (CID 164654850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).