S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate

C25H42N2O2S — CID 58663793

IUPACS-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate
SMILESCCCCCCCCCCCCCCCC(=O)NCCSC(=O)Nc1ccccc1
InChIInChI=1S/C25H42N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(28)26-21-22-30-25(29)27-23-18-15-14-16-19-23/h14-16,18-19H,2-13,17,20-22H2,1H3,(H,26,28)(H,27,29)
InChIKeyGVYZHMPJDUWDIU-UHFFFAOYSA-N
MW434.69 g/mol
LogP7.55
Rot. Bonds18

About S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate

S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate (PubChem CID 58663793) has the molecular formula C25H42N2O2S and a molecular weight of 434.69 g/mol. Its IUPAC name is S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate.

Molecular Properties

Compound NameS-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate
PubChem CID58663793
Molecular FormulaC25H42N2O2S
Molecular Weight434.69 g/mol
Exact Mass434.30
IUPAC NameS-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate
SMILESCCCCCCCCCCCCCCCC(=O)NCCSC(=O)Nc1ccccc1
InChIInChI=1S/C25H42N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(28)26-21-22-30-25(29)27-23-18-15-14-16-19-23/h14-16,18-19H,2-13,17,20-22H2,1H3,(H,26,28)(H,27,29)
InChIKeyGVYZHMPJDUWDIU-UHFFFAOYSA-N
XLogP7.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-heptyl N-phenylcarbamothioate
CID 118643411
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-(3-anilinopropyl)nonanamide
CID 56586452
1-(octanoylamino)-3-phenylurea
CID 5130887
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
5-oxo-N-phenylheptadecanamide
CID 3308902
formamide;N-phenylheptanamide
CID 143464966
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500

Frequently Asked Questions

What is the IUPAC name of S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate?
The IUPAC name of S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate (CID 58663793) is S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate.
What is the SMILES notation for S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate?
The canonical SMILES for S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate is CCCCCCCCCCCCCCCC(=O)NCCSC(=O)Nc1ccccc1.
What is the InChIKey of S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate?
The InChIKey is GVYZHMPJDUWDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(28)26-21-22-30-25(29)27-23-18-15-14-16-19-23/h14-16,18-19H,2-13,17,20-22H2,1H3,(H,26,28)(H,27,29).
What are the key properties of S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate?
S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate has a molecular weight of 434.69 g/mol, XLogP of 7.55, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate is sourced from PubChem (CID 58663793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).