tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate

C20H27N3O4S — CID 167445511

IUPACtert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate
SMILESCC#CC(CCNC(=O)OC(C)(C)C)NC(=S)Nc1cccc2c1OCCO2
InChIInChI=1S/C20H27N3O4S/c1-5-7-14(10-11-21-19(24)27-20(2,3)4)22-18(28)23-15-8-6-9-16-17(15)26-13-12-25-16/h6,8-9,14H,10-13H2,1-4H3,(H,21,24)(H2,22,23,28)
InChIKeyYIDOHNBYSPPJOX-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate

tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate (PubChem CID 167445511) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate
PubChem CID167445511
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nametert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate
SMILESCC#CC(CCNC(=O)OC(C)(C)C)NC(=S)Nc1cccc2c1OCCO2
InChIInChI=1S/C20H27N3O4S/c1-5-7-14(10-11-21-19(24)27-20(2,3)4)22-18(28)23-15-8-6-9-16-17(15)26-13-12-25-16/h6,8-9,14H,10-13H2,1-4H3,(H,21,24)(H2,22,23,28)
InChIKeyYIDOHNBYSPPJOX-UHFFFAOYSA-N
XLogP3.05
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate (CID 167445511) is tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate is CC#CC(CCNC(=O)OC(C)(C)C)NC(=S)Nc1cccc2c1OCCO2.
What is the InChIKey of tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate?
The InChIKey is YIDOHNBYSPPJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-5-7-14(10-11-21-19(24)27-20(2,3)4)22-18(28)23-15-8-6-9-16-17(15)26-13-12-25-16/h6,8-9,14H,10-13H2,1-4H3,(H,21,24)(H2,22,23,28).
What are the key properties of tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate?
tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate has a molecular weight of 405.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate is sourced from PubChem (CID 167445511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).