tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate

C20H27N3O3S — CID 156812573

IUPACtert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate
SMILESCC#CC(NC(=S)Nc1cccc2c1CCO2)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O3S/c1-6-8-15(13(2)21-19(24)26-20(3,4)5)22-18(27)23-16-9-7-10-17-14(16)11-12-25-17/h7,9-10,13,15H,11-12H2,1-5H3,(H,21,24)(H2,22,23,27)/t13-,15?/m0/s1
InChIKeyDYBXWDAGYGOVNL-CFMCSPIPSA-N
MW389.52 g/mol
LogP3.21
Rot. Bonds4

About tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate

tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate (PubChem CID 156812573) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate
PubChem CID156812573
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nametert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate
SMILESCC#CC(NC(=S)Nc1cccc2c1CCO2)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O3S/c1-6-8-15(13(2)21-19(24)26-20(3,4)5)22-18(27)23-16-9-7-10-17-14(16)11-12-25-17/h7,9-10,13,15H,11-12H2,1-5H3,(H,21,24)(H2,22,23,27)/t13-,15?/m0/s1
InChIKeyDYBXWDAGYGOVNL-CFMCSPIPSA-N
XLogP3.21
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamothioylamino)hex-4-ynyl]carbamate
CID 167445511
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CID 175839331
tert-butyl N-[1-[2-(methylcarbamothioylamino)phenyl]ethyl]carbamate
CID 140981989
tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine
CID 131726230
(2E)-N-(2,3-dihydro-1-benzofuran-4-yl)-2-hydroxyiminoacetamide
CID 117065761
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CID 170031722
tert-butyl N-[1-(8,9-dihydro-7H-pyrano[2,3-g]indol-1-yl)propan-2-yl]carbamate
CID 22282652
tert-butyl N-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-2-yl]carbamate
CID 146515239
tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate
CID 102730592
tert-butyl N-[(Z)-2,3-dihydrochromen-4-ylideneamino]carbamate
CID 8972503
tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
CID 8017305
tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate (CID 156812573) is tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate is CC#CC(NC(=S)Nc1cccc2c1CCO2)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate?
The InChIKey is DYBXWDAGYGOVNL-CFMCSPIPSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-6-8-15(13(2)21-19(24)26-20(3,4)5)22-18(27)23-16-9-7-10-17-14(16)11-12-25-17/h7,9-10,13,15H,11-12H2,1-5H3,(H,21,24)(H2,22,23,27)/t13-,15?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate?
tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate has a molecular weight of 389.52 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate is sourced from PubChem (CID 156812573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).