N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide

C18H21N3O2S — CID 2725835

IUPACN-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)NCCNC(=S)NCc1ccccc1
InChIInChI=1S/C18H21N3O2S/c22-16-8-6-14(7-9-16)12-17(23)19-10-11-20-18(24)21-13-15-4-2-1-3-5-15/h1-9,22H,10-13H2,(H,19,23)(H2,20,21,24)
InChIKeyIHUVFSJCCUOXHG-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.72
Rot. Bonds7

About N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide

N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide (PubChem CID 2725835) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide
PubChem CID2725835
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)NCCNC(=S)NCc1ccccc1
InChIInChI=1S/C18H21N3O2S/c22-16-8-6-14(7-9-16)12-17(23)19-10-11-20-18(24)21-13-15-4-2-1-3-5-15/h1-9,22H,10-13H2,(H,19,23)(H2,20,21,24)
InChIKeyIHUVFSJCCUOXHG-UHFFFAOYSA-N
XLogP1.72
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide?
The IUPAC name of N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide (CID 2725835) is N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide?
The canonical SMILES for N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide is O=C(Cc1ccc(O)cc1)NCCNC(=S)NCc1ccccc1.
What is the InChIKey of N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide?
The InChIKey is IHUVFSJCCUOXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-16-8-6-14(7-9-16)12-17(23)19-10-11-20-18(24)21-13-15-4-2-1-3-5-15/h1-9,22H,10-13H2,(H,19,23)(H2,20,21,24).
What are the key properties of N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide?
N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide has a molecular weight of 343.45 g/mol, XLogP of 1.72, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 2725835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).