1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea

C14H13BN2O2S — CID 88973647

IUPAC1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea
SMILESOB1OCc2ccc(NC(=S)Nc3ccccc3)cc21
InChIInChI=1S/C14H13BN2O2S/c18-15-13-8-12(7-6-10(13)9-19-15)17-14(20)16-11-4-2-1-3-5-11/h1-8,18H,9H2,(H2,16,17,20)
InChIKeySPHBWOBLFQNTEP-UHFFFAOYSA-N
MW284.15 g/mol
LogP1.71
Rot. Bonds2

About 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea (PubChem CID 88973647) has the molecular formula C14H13BN2O2S and a molecular weight of 284.15 g/mol. Its IUPAC name is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea
PubChem CID88973647
Molecular FormulaC14H13BN2O2S
Molecular Weight284.15 g/mol
Exact Mass284.08
IUPAC Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea
SMILESOB1OCc2ccc(NC(=S)Nc3ccccc3)cc21
InChIInChI=1S/C14H13BN2O2S/c18-15-13-8-12(7-6-10(13)9-19-15)17-14(20)16-11-4-2-1-3-5-11/h1-8,18H,9H2,(H2,16,17,20)
InChIKeySPHBWOBLFQNTEP-UHFFFAOYSA-N
XLogP1.71
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea?
The IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea (CID 88973647) is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea?
The canonical SMILES for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea is OB1OCc2ccc(NC(=S)Nc3ccccc3)cc21.
What is the InChIKey of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea?
The InChIKey is SPHBWOBLFQNTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O2S/c18-15-13-8-12(7-6-10(13)9-19-15)17-14(20)16-11-4-2-1-3-5-11/h1-8,18H,9H2,(H2,16,17,20).
What are the key properties of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea?
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea has a molecular weight of 284.15 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylthiourea is sourced from PubChem (CID 88973647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).