N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide

C16H10F3N3O3S — CID 29409626

IUPACN'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2s1
InChIInChI=1S/C16H10F3N3O3S/c17-16(18,19)10-5-6-11(12(8-10)22(24)25)20-21-15(23)14-7-9-3-1-2-4-13(9)26-14/h1-8,20H,(H,21,23)
InChIKeyWJTYKGPPFBOJGS-UHFFFAOYSA-N
MW381.34 g/mol
LogP4.59
Rot. Bonds4

About N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide

N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 29409626) has the molecular formula C16H10F3N3O3S and a molecular weight of 381.34 g/mol. Its IUPAC name is N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
PubChem CID29409626
Molecular FormulaC16H10F3N3O3S
Molecular Weight381.34 g/mol
Exact Mass381.04
IUPAC NameN'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2s1
InChIInChI=1S/C16H10F3N3O3S/c17-16(18,19)10-5-6-11(12(8-10)22(24)25)20-21-15(23)14-7-9-3-1-2-4-13(9)26-14/h1-8,20H,(H,21,23)
InChIKeyWJTYKGPPFBOJGS-UHFFFAOYSA-N
XLogP4.59
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
CID 55439102
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine
CID 141007017
N'-[2-nitro-4-(trifluoromethyl)phenyl]quinoline-2-carbohydrazide
CID 29409127
3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]thiophene-2-carbohydrazide
CID 29409132
N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzohydrazide
CID 29409169
N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409858
N-[2-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 29409709
3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide
CID 29408654
2-(furan-2-yl)-5-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbohydrazide
CID 30830165
5-fluoro-2-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29410018
2,5-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409438

Frequently Asked Questions

What is the IUPAC name of N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide (CID 29409626) is N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide is O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2s1.
What is the InChIKey of N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is WJTYKGPPFBOJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3S/c17-16(18,19)10-5-6-11(12(8-10)22(24)25)20-21-15(23)14-7-9-3-1-2-4-13(9)26-14/h1-8,20H,(H,21,23).
What are the key properties of N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide?
N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 381.34 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 29409626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).