N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine

C7H14N2O2S — CID 70459357

IUPACN'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine
SMILESNCCNCC1=CCS(=O)(=O)C1
InChIInChI=1S/C7H14N2O2S/c8-2-3-9-5-7-1-4-12(10,11)6-7/h1,9H,2-6,8H2
InChIKeyZPLIARZCJDZEHQ-UHFFFAOYSA-N
MW190.27 g/mol
LogP-1.11
Rot. Bonds4

About N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine

N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine (PubChem CID 70459357) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine
PubChem CID70459357
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC NameN'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine
SMILESNCCNCC1=CCS(=O)(=O)C1
InChIInChI=1S/C7H14N2O2S/c8-2-3-9-5-7-1-4-12(10,11)6-7/h1,9H,2-6,8H2
InChIKeyZPLIARZCJDZEHQ-UHFFFAOYSA-N
XLogP-1.11
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine (CID 70459357) is N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine is NCCNCC1=CCS(=O)(=O)C1.
What is the InChIKey of N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine?
The InChIKey is ZPLIARZCJDZEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c8-2-3-9-5-7-1-4-12(10,11)6-7/h1,9H,2-6,8H2.
What are the key properties of N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine?
N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine has a molecular weight of 190.27 g/mol, XLogP of -1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 70459357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).