N,N-diethyl-1,4-oxathiane-2-carboximidamide

C9H18N2OS — CID 79969680

IUPACN,N-diethyl-1,4-oxathiane-2-carboximidamide
SMILES[H]/N=C(/C1CSCCO1)N(CC)CC
InChIInChI=1S/C9H18N2OS/c1-3-11(4-2)9(10)8-7-13-6-5-12-8/h8,10H,3-7H2,1-2H3/b10-9-
InChIKeyXJSKFHVYZIYNML-KTKRTIGZSA-N
MW202.32 g/mol
LogP1.44
Rot. Bonds3

About N,N-diethyl-1,4-oxathiane-2-carboximidamide

N,N-diethyl-1,4-oxathiane-2-carboximidamide (PubChem CID 79969680) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is N,N-diethyl-1,4-oxathiane-2-carboximidamide.

Molecular Properties

Compound NameN,N-diethyl-1,4-oxathiane-2-carboximidamide
PubChem CID79969680
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC NameN,N-diethyl-1,4-oxathiane-2-carboximidamide
SMILES[H]/N=C(/C1CSCCO1)N(CC)CC
InChIInChI=1S/C9H18N2OS/c1-3-11(4-2)9(10)8-7-13-6-5-12-8/h8,10H,3-7H2,1-2H3/b10-9-
InChIKeyXJSKFHVYZIYNML-KTKRTIGZSA-N
XLogP1.44
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.44
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,N-diethyl-1,4-oxathiane-2-carboximidamide?
The IUPAC name of N,N-diethyl-1,4-oxathiane-2-carboximidamide (CID 79969680) is N,N-diethyl-1,4-oxathiane-2-carboximidamide.
What is the SMILES notation for N,N-diethyl-1,4-oxathiane-2-carboximidamide?
The canonical SMILES for N,N-diethyl-1,4-oxathiane-2-carboximidamide is [H]/N=C(/C1CSCCO1)N(CC)CC.
What is the InChIKey of N,N-diethyl-1,4-oxathiane-2-carboximidamide?
The InChIKey is XJSKFHVYZIYNML-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-3-11(4-2)9(10)8-7-13-6-5-12-8/h8,10H,3-7H2,1-2H3/b10-9-.
What are the key properties of N,N-diethyl-1,4-oxathiane-2-carboximidamide?
N,N-diethyl-1,4-oxathiane-2-carboximidamide has a molecular weight of 202.32 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1,4-oxathiane-2-carboximidamide is sourced from PubChem (CID 79969680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).