S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate

C18H26N2O3S — CID 172745237

IUPACS-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate
SMILESCCCCN(C)C(=O)SC(=O)N(C)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C18H26N2O3S/c1-6-7-11-19(4)16(21)24-17(22)20(5)14-10-8-9-13-12-18(2,3)23-15(13)14/h8-10H,6-7,11-12H2,1-5H3
InChIKeyJQAZDIITDJROHB-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.54
Rot. Bonds4

About S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate

S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate (PubChem CID 172745237) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate.

Molecular Properties

Compound NameS-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate
PubChem CID172745237
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameS-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate
SMILESCCCCN(C)C(=O)SC(=O)N(C)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C18H26N2O3S/c1-6-7-11-19(4)16(21)24-17(22)20(5)14-10-8-9-13-12-18(2,3)23-15(13)14/h8-10H,6-7,11-12H2,1-5H3
InChIKeyJQAZDIITDJROHB-UHFFFAOYSA-N
XLogP4.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate?
The IUPAC name of S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate (CID 172745237) is S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate.
What is the SMILES notation for S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate?
The canonical SMILES for S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate is CCCCN(C)C(=O)SC(=O)N(C)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate?
The InChIKey is JQAZDIITDJROHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-6-7-11-19(4)16(21)24-17(22)20(5)14-10-8-9-13-12-18(2,3)23-15(13)14/h8-10H,6-7,11-12H2,1-5H3.
What are the key properties of S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate?
S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate has a molecular weight of 350.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate is sourced from PubChem (CID 172745237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).