2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide

C16H15N3O2S — CID 19816943

IUPAC2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide
SMILESCC1(C)N=C(n2ccccc2=O)c2cc(C(N)=S)ccc2O1
InChIInChI=1S/C16H15N3O2S/c1-16(2)18-15(19-8-4-3-5-13(19)20)11-9-10(14(17)22)6-7-12(11)21-16/h3-9H,1-2H3,(H2,17,22)
InChIKeyHQISTSNSVQMYSL-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.91
Rot. Bonds1

About 2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide

2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide (PubChem CID 19816943) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide
PubChem CID19816943
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide
SMILESCC1(C)N=C(n2ccccc2=O)c2cc(C(N)=S)ccc2O1
InChIInChI=1S/C16H15N3O2S/c1-16(2)18-15(19-8-4-3-5-13(19)20)11-9-10(14(17)22)6-7-12(11)21-16/h3-9H,1-2H3,(H2,17,22)
InChIKeyHQISTSNSVQMYSL-UHFFFAOYSA-N
XLogP1.91
TPSA69.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide?
The IUPAC name of 2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide (CID 19816943) is 2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide.
What is the SMILES notation for 2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide?
The canonical SMILES for 2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide is CC1(C)N=C(n2ccccc2=O)c2cc(C(N)=S)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide?
The InChIKey is HQISTSNSVQMYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-16(2)18-15(19-8-4-3-5-13(19)20)11-9-10(14(17)22)6-7-12(11)21-16/h3-9H,1-2H3,(H2,17,22).
What are the key properties of 2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide?
2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide has a molecular weight of 313.38 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-oxo-1-pyridinyl)-1,3-benzoxazine-6-carbothioamide is sourced from PubChem (CID 19816943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).