1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea

C10H12BN3O2S — CID 144875128

IUPAC1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cccc2c1B(O)OC2
InChIInChI=1S/C10H12BN3O2S/c1-12-10(17)14-13-5-7-3-2-4-8-6-16-11(15)9(7)8/h2-5,15H,6H2,1H3,(H2,12,14,17)/b13-5+
InChIKeySBMUHIBGTWAKKJ-WLRTZDKTSA-N
MW249.10 g/mol
LogP-0.67
Rot. Bonds2

About 1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea

1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea (PubChem CID 144875128) has the molecular formula C10H12BN3O2S and a molecular weight of 249.10 g/mol. Its IUPAC name is 1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea
PubChem CID144875128
Molecular FormulaC10H12BN3O2S
Molecular Weight249.10 g/mol
Exact Mass249.07
IUPAC Name1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cccc2c1B(O)OC2
InChIInChI=1S/C10H12BN3O2S/c1-12-10(17)14-13-5-7-3-2-4-8-6-16-11(15)9(7)8/h2-5,15H,6H2,1H3,(H2,12,14,17)/b13-5+
InChIKeySBMUHIBGTWAKKJ-WLRTZDKTSA-N
XLogP-0.67
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea (CID 144875128) is 1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1cccc2c1B(O)OC2.
What is the InChIKey of 1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea?
The InChIKey is SBMUHIBGTWAKKJ-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H12BN3O2S/c1-12-10(17)14-13-5-7-3-2-4-8-6-16-11(15)9(7)8/h2-5,15H,6H2,1H3,(H2,12,14,17)/b13-5+.
What are the key properties of 1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea?
1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea has a molecular weight of 249.10 g/mol, XLogP of -0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 144875128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).