N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine

C9H19N2S+ — CID 12718873

IUPACN,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine
SMILESCCN(CC)C1=[N+](C)CC(C)S1
InChIInChI=1S/C9H19N2S/c1-5-11(6-2)9-10(4)7-8(3)12-9/h8H,5-7H2,1-4H3/q+1
InChIKeyGPHUXSOJAAGFIA-UHFFFAOYSA-N
MW187.33 g/mol
LogP1.46
Rot. Bonds2

About N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine

N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine (PubChem CID 12718873) has the molecular formula C9H19N2S+ and a molecular weight of 187.33 g/mol. Its IUPAC name is N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound NameN,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine
PubChem CID12718873
Molecular FormulaC9H19N2S+
Molecular Weight187.33 g/mol
Exact Mass187.13
IUPAC NameN,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine
SMILESCCN(CC)C1=[N+](C)CC(C)S1
InChIInChI=1S/C9H19N2S/c1-5-11(6-2)9-10(4)7-8(3)12-9/h8H,5-7H2,1-4H3/q+1
InChIKeyGPHUXSOJAAGFIA-UHFFFAOYSA-N
XLogP1.46
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine?
The IUPAC name of N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine (CID 12718873) is N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine is CCN(CC)C1=[N+](C)CC(C)S1.
What is the InChIKey of N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine?
The InChIKey is GPHUXSOJAAGFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2S/c1-5-11(6-2)9-10(4)7-8(3)12-9/h8H,5-7H2,1-4H3/q+1.
What are the key properties of N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine?
N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine has a molecular weight of 187.33 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,5-dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 12718873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).