N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine

C14H18BN3O2S — CID 59277770

IUPACN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCC1(C)OB(c2cccc(Nc3ncns3)c2)OC1(C)C
InChIInChI=1S/C14H18BN3O2S/c1-13(2)14(3,4)20-15(19-13)10-6-5-7-11(8-10)18-12-16-9-17-21-12/h5-9H,1-4H3,(H,16,17,18)
InChIKeyNYKYRSHCKKJMQG-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.58
Rot. Bonds3

About N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine

N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine (PubChem CID 59277770) has the molecular formula C14H18BN3O2S and a molecular weight of 303.20 g/mol. Its IUPAC name is N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine
PubChem CID59277770
Molecular FormulaC14H18BN3O2S
Molecular Weight303.20 g/mol
Exact Mass303.12
IUPAC NameN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCC1(C)OB(c2cccc(Nc3ncns3)c2)OC1(C)C
InChIInChI=1S/C14H18BN3O2S/c1-13(2)14(3,4)20-15(19-13)10-6-5-7-11(8-10)18-12-16-9-17-21-12/h5-9H,1-4H3,(H,16,17,18)
InChIKeyNYKYRSHCKKJMQG-UHFFFAOYSA-N
XLogP2.58
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine (CID 59277770) is N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine is CC1(C)OB(c2cccc(Nc3ncns3)c2)OC1(C)C.
What is the InChIKey of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is NYKYRSHCKKJMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O2S/c1-13(2)14(3,4)20-15(19-13)10-6-5-7-11(8-10)18-12-16-9-17-21-12/h5-9H,1-4H3,(H,16,17,18).
What are the key properties of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine?
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 303.20 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 59277770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).