S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate

C21H41NO2S — CID 10915673

IUPACS-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate
SMILESCCCCCCCCCCCCCCNC(=O)CC(=O)SC(C)(C)C
InChIInChI=1S/C21H41NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19(23)18-20(24)25-21(2,3)4/h5-18H2,1-4H3,(H,22,23)
InChIKeyIDQGQKKSHAPYKD-UHFFFAOYSA-N
MW371.63 g/mol
LogP6.25
Rot. Bonds15

About S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate

S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate (PubChem CID 10915673) has the molecular formula C21H41NO2S and a molecular weight of 371.63 g/mol. Its IUPAC name is S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate.

Molecular Properties

Compound NameS-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate
PubChem CID10915673
Molecular FormulaC21H41NO2S
Molecular Weight371.63 g/mol
Exact Mass371.29
IUPAC NameS-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate
SMILESCCCCCCCCCCCCCCNC(=O)CC(=O)SC(C)(C)C
InChIInChI=1S/C21H41NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19(23)18-20(24)25-21(2,3)4/h5-18H2,1-4H3,(H,22,23)
InChIKeyIDQGQKKSHAPYKD-UHFFFAOYSA-N
XLogP6.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.63
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N'-pentylpropanediamide
CID 89202031
3,3-dimethyl-N-tetradecylbutanamide
CID 156529855
N-nonyltridecanamide
CID 154228217
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-tetradecylpentanamide
CID 87172595

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate?
The IUPAC name of S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate (CID 10915673) is S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate.
What is the SMILES notation for S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate?
The canonical SMILES for S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate is CCCCCCCCCCCCCCNC(=O)CC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate?
The InChIKey is IDQGQKKSHAPYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19(23)18-20(24)25-21(2,3)4/h5-18H2,1-4H3,(H,22,23).
What are the key properties of S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate?
S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate has a molecular weight of 371.63 g/mol, XLogP of 6.25, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate is sourced from PubChem (CID 10915673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).