3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea

C17H30BN3O3S — CID 144794154

IUPAC3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea
SMILESCCCN(C(=O)NC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H30BN3O3S/c1-9-10-21(13(22)20-15(2,3)4)14-19-11-12(25-14)18-23-16(5,6)17(7,8)24-18/h11H,9-10H2,1-8H3,(H,20,22)
InChIKeyYLWCVWKHDNHQTQ-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.17
Rot. Bonds4

About 3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea

3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea (PubChem CID 144794154) has the molecular formula C17H30BN3O3S and a molecular weight of 367.32 g/mol. Its IUPAC name is 3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea
PubChem CID144794154
Molecular FormulaC17H30BN3O3S
Molecular Weight367.32 g/mol
Exact Mass367.21
IUPAC Name3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea
SMILESCCCN(C(=O)NC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H30BN3O3S/c1-9-10-21(13(22)20-15(2,3)4)14-19-11-12(25-14)18-23-16(5,6)17(7,8)24-18/h11H,9-10H2,1-8H3,(H,20,22)
InChIKeyYLWCVWKHDNHQTQ-UHFFFAOYSA-N
XLogP3.17
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea (CID 144794154) is 3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea is CCCN(C(=O)NC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of 3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is YLWCVWKHDNHQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BN3O3S/c1-9-10-21(13(22)20-15(2,3)4)14-19-11-12(25-14)18-23-16(5,6)17(7,8)24-18/h11H,9-10H2,1-8H3,(H,20,22).
What are the key properties of 3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea?
3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 367.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-propyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 144794154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).