N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide

C21H17FN2O2S — CID 46656887

IUPACN'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
SMILESO=C(Cc1ccc(F)cc1)NNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C21H17FN2O2S/c22-16-9-5-13(6-10-16)11-19(25)23-24-21(26)18-12-15-8-7-14-3-1-2-4-17(14)20(15)27-18/h1-6,9-10,12H,7-8,11H2,(H,23,25)(H,24,26)
InChIKeyAZUYVPLHEYYOKL-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.66
Rot. Bonds3

About N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide

N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide (PubChem CID 46656887) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
PubChem CID46656887
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC NameN'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
SMILESO=C(Cc1ccc(F)cc1)NNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C21H17FN2O2S/c22-16-9-5-13(6-10-16)11-19(25)23-24-21(26)18-12-15-8-7-14-3-1-2-4-17(14)20(15)27-18/h1-6,9-10,12H,7-8,11H2,(H,23,25)(H,24,26)
InChIKeyAZUYVPLHEYYOKL-UHFFFAOYSA-N
XLogP3.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-fluorophenyl)acetyl]-4H-thieno[3,2-c]chromene-2-carbohydrazide
CID 31725309
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
CID 137370062
1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
CID 24559600
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 18109304
N-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9467826
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 24560180
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 120891207
N'-[2-(3-fluorophenyl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684200

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The IUPAC name of N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide (CID 46656887) is N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The canonical SMILES for N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide is O=C(Cc1ccc(F)cc1)NNC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The InChIKey is AZUYVPLHEYYOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c22-16-9-5-13(6-10-16)11-19(25)23-24-21(26)18-12-15-8-7-14-3-1-2-4-17(14)20(15)27-18/h1-6,9-10,12H,7-8,11H2,(H,23,25)(H,24,26).
What are the key properties of N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide has a molecular weight of 380.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide is sourced from PubChem (CID 46656887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).