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

C14H17N3OS2 — CID 22752724

IUPAC2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide
SMILESCC(C)(C(N)=S)N1CC2COc3ccccc3N2C1=S
InChIInChI=1S/C14H17N3OS2/c1-14(2,12(15)19)16-7-9-8-18-11-6-4-3-5-10(11)17(9)13(16)20/h3-6,9H,7-8H2,1-2H3,(H2,15,19)
InChIKeyZJMZZRCWDCXEDD-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.92
Rot. Bonds2

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

2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide (PubChem CID 22752724) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide
PubChem CID22752724
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide
SMILESCC(C)(C(N)=S)N1CC2COc3ccccc3N2C1=S
InChIInChI=1S/C14H17N3OS2/c1-14(2,12(15)19)16-7-9-8-18-11-6-4-3-5-10(11)17(9)13(16)20/h3-6,9H,7-8H2,1-2H3,(H2,15,19)
InChIKeyZJMZZRCWDCXEDD-UHFFFAOYSA-N
XLogP1.92
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.92
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-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide?
The IUPAC name of 2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide (CID 22752724) is 2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide.
What is the SMILES notation for 2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide?
The canonical SMILES for 2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide is CC(C)(C(N)=S)N1CC2COc3ccccc3N2C1=S.
What is the InChIKey of 2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide?
The InChIKey is ZJMZZRCWDCXEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-14(2,12(15)19)16-7-9-8-18-11-6-4-3-5-10(11)17(9)13(16)20/h3-6,9H,7-8H2,1-2H3,(H2,15,19).
What are the key properties of 2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide?
2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide has a molecular weight of 307.44 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide is sourced from PubChem (CID 22752724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).