S-phenyl 3-(3-azidopropanoylamino)propanethioate

C12H14N4O2S — CID 71480875

IUPACS-phenyl 3-(3-azidopropanoylamino)propanethioate
SMILES[N-]=[N+]=NCCC(=O)NCCC(=O)Sc1ccccc1
InChIInChI=1S/C12H14N4O2S/c13-16-15-9-6-11(17)14-8-7-12(18)19-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,17)
InChIKeyNMILSOALGMKQFA-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.51
Rot. Bonds7

About S-phenyl 3-(3-azidopropanoylamino)propanethioate

S-phenyl 3-(3-azidopropanoylamino)propanethioate (PubChem CID 71480875) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is S-phenyl 3-(3-azidopropanoylamino)propanethioate.

Molecular Properties

Compound NameS-phenyl 3-(3-azidopropanoylamino)propanethioate
PubChem CID71480875
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameS-phenyl 3-(3-azidopropanoylamino)propanethioate
SMILES[N-]=[N+]=NCCC(=O)NCCC(=O)Sc1ccccc1
InChIInChI=1S/C12H14N4O2S/c13-16-15-9-6-11(17)14-8-7-12(18)19-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,17)
InChIKeyNMILSOALGMKQFA-UHFFFAOYSA-N
XLogP2.51
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(3-azidopropyl)-3-phenylpropanamide
CID 61344003
N-(4-azidobutyl)-4-phenylbutanamide
CID 114182194
1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate)
CID 177279417
N-(4-azidobutyl)-3-phenoxypropanamide
CID 114182203
S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate
CID 177091785
N-(4-azidobutyl)-4-oxo-4-(4-phenylphenyl)butanamide
CID 58554685
12-azido-N-benzyldodecanamide
CID 19611794
1-S,8-S-diphenyl octanebis(thioate)
CID 587568
N-[2-(3-azidopropylamino)-2-oxoethyl]benzamide
CID 61344378
S-phenyl 2-iodoethanethioate
CID 71368123
N-(3-azidopropyl)-3-(4-methylphenyl)propanamide
CID 62503312
(2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid
CID 71480771

Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-(3-azidopropanoylamino)propanethioate?
The IUPAC name of S-phenyl 3-(3-azidopropanoylamino)propanethioate (CID 71480875) is S-phenyl 3-(3-azidopropanoylamino)propanethioate.
What is the SMILES notation for S-phenyl 3-(3-azidopropanoylamino)propanethioate?
The canonical SMILES for S-phenyl 3-(3-azidopropanoylamino)propanethioate is [N-]=[N+]=NCCC(=O)NCCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 3-(3-azidopropanoylamino)propanethioate?
The InChIKey is NMILSOALGMKQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c13-16-15-9-6-11(17)14-8-7-12(18)19-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,17).
What are the key properties of S-phenyl 3-(3-azidopropanoylamino)propanethioate?
S-phenyl 3-(3-azidopropanoylamino)propanethioate has a molecular weight of 278.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-(3-azidopropanoylamino)propanethioate is sourced from PubChem (CID 71480875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).