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

C18H24BN3O2S — CID 168619391

IUPAC4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(B3OC(C)(C)C(C)(C)O3)c(C)c2)n1
InChIInChI=1S/C18H24BN3O2S/c1-12-9-14(10-20-22-16-21-13(2)11-25-16)7-8-15(12)19-23-17(3,4)18(5,6)24-19/h7-11H,1-6H3,(H,21,22)
InChIKeyRLVHTFBSPOUFTJ-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.51
Rot. Bonds4

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

4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 168619391) has the molecular formula C18H24BN3O2S and a molecular weight of 357.29 g/mol. Its IUPAC name is 4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
PubChem CID168619391
Molecular FormulaC18H24BN3O2S
Molecular Weight357.29 g/mol
Exact Mass357.17
IUPAC Name4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(B3OC(C)(C)C(C)(C)O3)c(C)c2)n1
InChIInChI=1S/C18H24BN3O2S/c1-12-9-14(10-20-22-16-21-13(2)11-25-16)7-8-15(12)19-23-17(3,4)18(5,6)24-19/h7-11H,1-6H3,(H,21,22)
InChIKeyRLVHTFBSPOUFTJ-UHFFFAOYSA-N
XLogP3.51
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 168619391) is 4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine is Cc1csc(NN=Cc2ccc(B3OC(C)(C)C(C)(C)O3)c(C)c2)n1.
What is the InChIKey of 4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is RLVHTFBSPOUFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O2S/c1-12-9-14(10-20-22-16-21-13(2)11-25-16)7-8-15(12)19-23-17(3,4)18(5,6)24-19/h7-11H,1-6H3,(H,21,22).
What are the key properties of 4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 357.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 168619391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).