3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate

C16H25BN2O2S2 — CID 127029082

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCC1(C)OB(CCCSC(=S)NCc2cccnc2)OC1(C)C
InChIInChI=1S/C16H25BN2O2S2/c1-15(2)16(3,4)21-17(20-15)8-6-10-23-14(22)19-12-13-7-5-9-18-11-13/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,19,22)
InChIKeyAPENNAYCXSNJTB-UHFFFAOYSA-N
MW352.33 g/mol
LogP3.67
Rot. Bonds6

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127029082) has the molecular formula C16H25BN2O2S2 and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127029082
Molecular FormulaC16H25BN2O2S2
Molecular Weight352.33 g/mol
Exact Mass352.15
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCC1(C)OB(CCCSC(=S)NCc2cccnc2)OC1(C)C
InChIInChI=1S/C16H25BN2O2S2/c1-15(2)16(3,4)21-17(20-15)8-6-10-23-14(22)19-12-13-7-5-9-18-11-13/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,19,22)
InChIKeyAPENNAYCXSNJTB-UHFFFAOYSA-N
XLogP3.67
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127029082) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate is CC1(C)OB(CCCSC(=S)NCc2cccnc2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is APENNAYCXSNJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O2S2/c1-15(2)16(3,4)21-17(20-15)8-6-10-23-14(22)19-12-13-7-5-9-18-11-13/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,19,22).
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 352.33 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127029082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).