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

C13H15N3OS2 — CID 22752381

IUPAC2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide
SMILESCC(C(N)=S)N1CC2COc3ccccc3N2C1=S
InChIInChI=1S/C13H15N3OS2/c1-8(12(14)18)15-6-9-7-17-11-5-3-2-4-10(11)16(9)13(15)19/h2-5,8-9H,6-7H2,1H3,(H2,14,18)
InChIKeyMQLZJVKSNHKOQX-UHFFFAOYSA-N
MW293.42 g/mol
LogP1.53
Rot. Bonds2

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

2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide (PubChem CID 22752381) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide.

Molecular Properties

Compound Name2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide
PubChem CID22752381
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide
SMILESCC(C(N)=S)N1CC2COc3ccccc3N2C1=S
InChIInChI=1S/C13H15N3OS2/c1-8(12(14)18)15-6-9-7-17-11-5-3-2-4-10(11)16(9)13(15)19/h2-5,8-9H,6-7H2,1H3,(H2,14,18)
InChIKeyMQLZJVKSNHKOQX-UHFFFAOYSA-N
XLogP1.53
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
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-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide?
The IUPAC name of 2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide (CID 22752381) is 2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide.
What is the SMILES notation for 2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide?
The canonical SMILES for 2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide is CC(C(N)=S)N1CC2COc3ccccc3N2C1=S.
What is the InChIKey of 2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide?
The InChIKey is MQLZJVKSNHKOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-8(12(14)18)15-6-9-7-17-11-5-3-2-4-10(11)16(9)13(15)19/h2-5,8-9H,6-7H2,1H3,(H2,14,18).
What are the key properties of 2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide?
2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide has a molecular weight of 293.42 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide is sourced from PubChem (CID 22752381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).