N'-(1,1-dioxothian-3-yl)butanimidamide

C9H18N2O2S — CID 63916150

IUPACN'-(1,1-dioxothian-3-yl)butanimidamide
SMILESCCC/C(N)=N\C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-2-4-9(10)11-8-5-3-6-14(12,13)7-8/h8H,2-7H2,1H3,(H2,10,11)
InChIKeySITGLJNDVMXEOB-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.72
Rot. Bonds3

About N'-(1,1-dioxothian-3-yl)butanimidamide

N'-(1,1-dioxothian-3-yl)butanimidamide (PubChem CID 63916150) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N'-(1,1-dioxothian-3-yl)butanimidamide.

Molecular Properties

Compound NameN'-(1,1-dioxothian-3-yl)butanimidamide
PubChem CID63916150
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN'-(1,1-dioxothian-3-yl)butanimidamide
SMILESCCC/C(N)=N\C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-2-4-9(10)11-8-5-3-6-14(12,13)7-8/h8H,2-7H2,1H3,(H2,10,11)
InChIKeySITGLJNDVMXEOB-UHFFFAOYSA-N
XLogP0.72
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
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 N'-(1,1-dioxothian-3-yl)butanimidamide?
The IUPAC name of N'-(1,1-dioxothian-3-yl)butanimidamide (CID 63916150) is N'-(1,1-dioxothian-3-yl)butanimidamide.
What is the SMILES notation for N'-(1,1-dioxothian-3-yl)butanimidamide?
The canonical SMILES for N'-(1,1-dioxothian-3-yl)butanimidamide is CCC/C(N)=N\C1CCCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothian-3-yl)butanimidamide?
The InChIKey is SITGLJNDVMXEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-2-4-9(10)11-8-5-3-6-14(12,13)7-8/h8H,2-7H2,1H3,(H2,10,11).
What are the key properties of N'-(1,1-dioxothian-3-yl)butanimidamide?
N'-(1,1-dioxothian-3-yl)butanimidamide has a molecular weight of 218.32 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothian-3-yl)butanimidamide is sourced from PubChem (CID 63916150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).