tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate

C19H27N3O4S — CID 22865535

IUPACtert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(N)=S)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(24)21-15(17(23)22-8-10-25-11-9-22)12-13-4-6-14(7-5-13)16(20)27/h4-7,15H,8-12H2,1-3H3,(H2,20,27)(H,21,24)/t15-/m0/s1
InChIKeyGXDXXKIBPYOEBF-HNNXBMFYSA-N
MW393.51 g/mol
LogP1.62
Rot. Bonds5

About tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate (PubChem CID 22865535) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
PubChem CID22865535
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Nametert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(N)=S)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(24)21-15(17(23)22-8-10-25-11-9-22)12-13-4-6-14(7-5-13)16(20)27/h4-7,15H,8-12H2,1-3H3,(H2,20,27)(H,21,24)/t15-/m0/s1
InChIKeyGXDXXKIBPYOEBF-HNNXBMFYSA-N
XLogP1.62
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865435
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
tert-butyl N-[3-(1-aminoisoquinolin-6-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 90841250
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 70477800
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
CID 91120666
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 175247381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate (CID 22865535) is tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(N)=S)cc1)C(=O)N1CCOCC1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is GXDXXKIBPYOEBF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19(2,3)26-18(24)21-15(17(23)22-8-10-25-11-9-22)12-13-4-6-14(7-5-13)16(20)27/h4-7,15H,8-12H2,1-3H3,(H2,20,27)(H,21,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 393.51 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22865535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).