2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione

C14H19N3OS — CID 54234572

IUPAC2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione
SMILESCN(C)CCN1CC2COc3ccccc3N2C1=S
InChIInChI=1S/C14H19N3OS/c1-15(2)7-8-16-9-11-10-18-13-6-4-3-5-12(13)17(11)14(16)19/h3-6,11H,7-10H2,1-2H3
InChIKeyQLQHPYUOTXOXCC-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.42
Rot. Bonds3

About 2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione

2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione (PubChem CID 54234572) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione
PubChem CID54234572
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione
SMILESCN(C)CCN1CC2COc3ccccc3N2C1=S
InChIInChI=1S/C14H19N3OS/c1-15(2)7-8-16-9-11-10-18-13-6-4-3-5-12(13)17(11)14(16)19/h3-6,11H,7-10H2,1-2H3
InChIKeyQLQHPYUOTXOXCC-UHFFFAOYSA-N
XLogP1.42
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione (CID 54234572) is 2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione is CN(C)CCN1CC2COc3ccccc3N2C1=S.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione?
The InChIKey is QLQHPYUOTXOXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-15(2)7-8-16-9-11-10-18-13-6-4-3-5-12(13)17(11)14(16)19/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione?
2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione has a molecular weight of 277.39 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-1-thione is sourced from PubChem (CID 54234572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).