7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide

C10H12N2O2S — CID 87302276

IUPAC7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
SMILESCOc1ccc2c(c1)OCCN2C(N)=S
InChIInChI=1S/C10H12N2O2S/c1-13-7-2-3-8-9(6-7)14-5-4-12(8)10(11)15/h2-3,6H,4-5H2,1H3,(H2,11,15)
InChIKeyFSDZUFPNFJYWLR-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.14
Rot. Bonds1

About 7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide

7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide (PubChem CID 87302276) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide.

Molecular Properties

Compound Name7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
PubChem CID87302276
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
SMILESCOc1ccc2c(c1)OCCN2C(N)=S
InChIInChI=1S/C10H12N2O2S/c1-13-7-2-3-8-9(6-7)14-5-4-12(8)10(11)15/h2-3,6H,4-5H2,1H3,(H2,11,15)
InChIKeyFSDZUFPNFJYWLR-UHFFFAOYSA-N
XLogP1.14
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.14
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 7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
The IUPAC name of 7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide (CID 87302276) is 7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide.
What is the SMILES notation for 7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
The canonical SMILES for 7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide is COc1ccc2c(c1)OCCN2C(N)=S.
What is the InChIKey of 7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
The InChIKey is FSDZUFPNFJYWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-13-7-2-3-8-9(6-7)14-5-4-12(8)10(11)15/h2-3,6H,4-5H2,1H3,(H2,11,15).
What are the key properties of 7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide has a molecular weight of 224.28 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide is sourced from PubChem (CID 87302276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).