2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide

C13H15N3O2S2 — CID 22752386

IUPAC2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide
SMILESCOc1ccc2c(c1)N1C(=S)N(CC(N)=S)CC1CO2
InChIInChI=1S/C13H15N3O2S2/c1-17-9-2-3-11-10(4-9)16-8(7-18-11)5-15(13(16)20)6-12(14)19/h2-4,8H,5-7H2,1H3,(H2,14,19)
InChIKeyJMRKDABARHDGNJ-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.15
Rot. Bonds3

About 2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide

2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide (PubChem CID 22752386) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide
PubChem CID22752386
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide
SMILESCOc1ccc2c(c1)N1C(=S)N(CC(N)=S)CC1CO2
InChIInChI=1S/C13H15N3O2S2/c1-17-9-2-3-11-10(4-9)16-8(7-18-11)5-15(13(16)20)6-12(14)19/h2-4,8H,5-7H2,1H3,(H2,14,19)
InChIKeyJMRKDABARHDGNJ-UHFFFAOYSA-N
XLogP1.15
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide?
The IUPAC name of 2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide (CID 22752386) is 2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide.
What is the SMILES notation for 2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide?
The canonical SMILES for 2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide is COc1ccc2c(c1)N1C(=S)N(CC(N)=S)CC1CO2.
What is the InChIKey of 2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide?
The InChIKey is JMRKDABARHDGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-17-9-2-3-11-10(4-9)16-8(7-18-11)5-15(13(16)20)6-12(14)19/h2-4,8H,5-7H2,1H3,(H2,14,19).
What are the key properties of 2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide?
2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide has a molecular weight of 309.42 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide is sourced from PubChem (CID 22752386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).