1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea

C13H16N4O3S — CID 14627721

IUPAC1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea
SMILESCNC(=S)NC1c2cc3nonc3cc2OC(C)(C)C1O
InChIInChI=1S/C13H16N4O3S/c1-13(2)11(18)10(15-12(21)14-3)6-4-7-8(17-20-16-7)5-9(6)19-13/h4-5,10-11,18H,1-3H3,(H2,14,15,21)
InChIKeyCHDAIFPNHZFXET-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.89
Rot. Bonds1

About 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea

1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea (PubChem CID 14627721) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea
PubChem CID14627721
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea
SMILESCNC(=S)NC1c2cc3nonc3cc2OC(C)(C)C1O
InChIInChI=1S/C13H16N4O3S/c1-13(2)11(18)10(15-12(21)14-3)6-4-7-8(17-20-16-7)5-9(6)19-13/h4-5,10-11,18H,1-3H3,(H2,14,15,21)
InChIKeyCHDAIFPNHZFXET-UHFFFAOYSA-N
XLogP0.89
TPSA92.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea?
The IUPAC name of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea (CID 14627721) is 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea.
What is the SMILES notation for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea?
The canonical SMILES for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea is CNC(=S)NC1c2cc3nonc3cc2OC(C)(C)C1O.
What is the InChIKey of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea?
The InChIKey is CHDAIFPNHZFXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-13(2)11(18)10(15-12(21)14-3)6-4-7-8(17-20-16-7)5-9(6)19-13/h4-5,10-11,18H,1-3H3,(H2,14,15,21).
What are the key properties of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea?
1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea has a molecular weight of 308.36 g/mol, XLogP of 0.89, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylthiourea is sourced from PubChem (CID 14627721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).