2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide

C24H23N7O2S — CID 174693736

IUPAC2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide
SMILESO=C(CC1(c2ccccc2Oc2ccccc2)N=NN=N1)NCCNC(=S)Nc1ccccc1
InChIInChI=1S/C24H23N7O2S/c32-22(25-15-16-26-23(34)27-18-9-3-1-4-10-18)17-24(28-30-31-29-24)20-13-7-8-14-21(20)33-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,32)(H2,26,27,34)
InChIKeyDBIYMAGEISOZBZ-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.96
Rot. Bonds9

About 2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide

2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide (PubChem CID 174693736) has the molecular formula C24H23N7O2S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide
PubChem CID174693736
Molecular FormulaC24H23N7O2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide
SMILESO=C(CC1(c2ccccc2Oc2ccccc2)N=NN=N1)NCCNC(=S)Nc1ccccc1
InChIInChI=1S/C24H23N7O2S/c32-22(25-15-16-26-23(34)27-18-9-3-1-4-10-18)17-24(28-30-31-29-24)20-13-7-8-14-21(20)33-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,32)(H2,26,27,34)
InChIKeyDBIYMAGEISOZBZ-UHFFFAOYSA-N
XLogP4.96
TPSA111.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide?
The IUPAC name of 2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide (CID 174693736) is 2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide.
What is the SMILES notation for 2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide?
The canonical SMILES for 2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide is O=C(CC1(c2ccccc2Oc2ccccc2)N=NN=N1)NCCNC(=S)Nc1ccccc1.
What is the InChIKey of 2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide?
The InChIKey is DBIYMAGEISOZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2S/c32-22(25-15-16-26-23(34)27-18-9-3-1-4-10-18)17-24(28-30-31-29-24)20-13-7-8-14-21(20)33-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,32)(H2,26,27,34).
What are the key properties of 2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide?
2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide has a molecular weight of 473.56 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-phenoxyphenyl)tetrazol-5-yl]-N-[2-(phenylcarbamothioylamino)ethyl]acetamide is sourced from PubChem (CID 174693736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).