6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one

C13H16N2O2S — CID 62871056

IUPAC6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NC3CCCSC3)cc2N1
InChIInChI=1S/C13H16N2O2S/c16-13-7-17-12-4-3-9(6-11(12)15-13)14-10-2-1-5-18-8-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,15,16)
InChIKeyPMSKNBGFUHDXIN-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.33
Rot. Bonds2

About 6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one

6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 62871056) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one
PubChem CID62871056
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NC3CCCSC3)cc2N1
InChIInChI=1S/C13H16N2O2S/c16-13-7-17-12-4-3-9(6-11(12)15-13)14-10-2-1-5-18-8-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,15,16)
InChIKeyPMSKNBGFUHDXIN-UHFFFAOYSA-N
XLogP2.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
CID 64594254
6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 79952207
6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 104860016
6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
6-[(3-ethoxycyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112561898
6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
CID 43767742
6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 79908581
6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112633272
6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
(2S)-4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)azetidine-2-carboxamide
CID 59802652
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721

Frequently Asked Questions

What is the IUPAC name of 6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one (CID 62871056) is 6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NC3CCCSC3)cc2N1.
What is the InChIKey of 6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is PMSKNBGFUHDXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-13-7-17-12-4-3-9(6-11(12)15-13)14-10-2-1-5-18-8-10/h3-4,6,10,14H,1-2,5,7-8H2,(H,15,16).
What are the key properties of 6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one?
6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 264.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 62871056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).