[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea

C14H19BN2O3S — CID 169359319

IUPAC[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea
SMILESCC1(C)OB(c2ccc(NC(N)=S)c(C=O)c2)OC1(C)C
InChIInChI=1S/C14H19BN2O3S/c1-13(2)14(3,4)20-15(19-13)10-5-6-11(17-12(16)21)9(7-10)8-18/h5-8H,1-4H3,(H3,16,17,21)
InChIKeyFEURAQGLXBDJDW-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.45
Rot. Bonds3

About [2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea

[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea (PubChem CID 169359319) has the molecular formula C14H19BN2O3S and a molecular weight of 306.20 g/mol. Its IUPAC name is [2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea
PubChem CID169359319
Molecular FormulaC14H19BN2O3S
Molecular Weight306.20 g/mol
Exact Mass306.12
IUPAC Name[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea
SMILESCC1(C)OB(c2ccc(NC(N)=S)c(C=O)c2)OC1(C)C
InChIInChI=1S/C14H19BN2O3S/c1-13(2)14(3,4)20-15(19-13)10-5-6-11(17-12(16)21)9(7-10)8-18/h5-8H,1-4H3,(H3,16,17,21)
InChIKeyFEURAQGLXBDJDW-UHFFFAOYSA-N
XLogP1.45
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 169115117
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-trimethylsilyloxybenzaldehyde
CID 167729950
N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide
CID 174086215
methyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757983
2-(furan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 168528018
2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 11244224
2-ethenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145214559
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
CID 168654447
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
methyl 3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757982
[2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate
CID 140662692
methyl 3-amino-4-cyano-1-[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 168549504

Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea?
The IUPAC name of [2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea (CID 169359319) is [2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea.
What is the SMILES notation for [2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea?
The canonical SMILES for [2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea is CC1(C)OB(c2ccc(NC(N)=S)c(C=O)c2)OC1(C)C.
What is the InChIKey of [2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea?
The InChIKey is FEURAQGLXBDJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O3S/c1-13(2)14(3,4)20-15(19-13)10-5-6-11(17-12(16)21)9(7-10)8-18/h5-8H,1-4H3,(H3,16,17,21).
What are the key properties of [2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea?
[2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea has a molecular weight of 306.20 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thiourea is sourced from PubChem (CID 169359319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).