1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea

C16H24BN3O3S — CID 160982538

IUPAC1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea
SMILESC=C(NC(=S)Nc1cccc(B2OC(C)(C)C(C)(C)O2)n1)OCC
InChIInChI=1S/C16H24BN3O3S/c1-7-21-11(2)18-14(24)20-13-10-8-9-12(19-13)17-22-15(3,4)16(5,6)23-17/h8-10H,2,7H2,1,3-6H3,(H2,18,19,20,24)
InChIKeySZRWUCJOBKVVLR-UHFFFAOYSA-N
MW349.27 g/mol
LogP2.17
Rot. Bonds5

About 1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea

1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea (PubChem CID 160982538) has the molecular formula C16H24BN3O3S and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea.

Molecular Properties

Compound Name1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea
PubChem CID160982538
Molecular FormulaC16H24BN3O3S
Molecular Weight349.27 g/mol
Exact Mass349.16
IUPAC Name1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea
SMILESC=C(NC(=S)Nc1cccc(B2OC(C)(C)C(C)(C)O2)n1)OCC
InChIInChI=1S/C16H24BN3O3S/c1-7-21-11(2)18-14(24)20-13-10-8-9-12(19-13)17-22-15(3,4)16(5,6)23-17/h8-10H,2,7H2,1,3-6H3,(H2,18,19,20,24)
InChIKeySZRWUCJOBKVVLR-UHFFFAOYSA-N
XLogP2.17
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamothioyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 158670935
2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 123163779
ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate
CID 110181958
2-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172645016
ethyl N-(6-methyl-2-pyridinyl)carbamate
CID 5197559
2,3-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45361769
ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
CID 131699596
3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 1294776
1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100634916
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100653290
5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 170553251
ethyl N-(6-fluoro-2-pyridinyl)carbamate
CID 45119575

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea?
The IUPAC name of 1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea (CID 160982538) is 1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea.
What is the SMILES notation for 1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea?
The canonical SMILES for 1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea is C=C(NC(=S)Nc1cccc(B2OC(C)(C)C(C)(C)O2)n1)OCC.
What is the InChIKey of 1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea?
The InChIKey is SZRWUCJOBKVVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN3O3S/c1-7-21-11(2)18-14(24)20-13-10-8-9-12(19-13)17-22-15(3,4)16(5,6)23-17/h8-10H,2,7H2,1,3-6H3,(H2,18,19,20,24).
What are the key properties of 1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea?
1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea has a molecular weight of 349.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea is sourced from PubChem (CID 160982538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).