3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide

C15H11F5N2OS — CID 9426198

IUPAC3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
SMILESCSCc1cccc(C(=O)NNc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C15H11F5N2OS/c1-24-6-7-3-2-4-8(5-7)15(23)22-21-14-12(19)10(17)9(16)11(18)13(14)20/h2-5,21H,6H2,1H3,(H,22,23)
InChIKeyBXXPKLBUZMFZOB-UHFFFAOYSA-N
MW362.32 g/mol
LogP4.00
Rot. Bonds5

About 3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide

3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide (PubChem CID 9426198) has the molecular formula C15H11F5N2OS and a molecular weight of 362.32 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
PubChem CID9426198
Molecular FormulaC15H11F5N2OS
Molecular Weight362.32 g/mol
Exact Mass362.05
IUPAC Name3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
SMILESCSCc1cccc(C(=O)NNc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C15H11F5N2OS/c1-24-6-7-3-2-4-8(5-7)15(23)22-21-14-12(19)10(17)9(16)11(18)13(14)20/h2-5,21H,6H2,1H3,(H,22,23)
InChIKeyBXXPKLBUZMFZOB-UHFFFAOYSA-N
XLogP4.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N'-[3-(methylsulfanylmethyl)benzoyl]benzohydrazide
CID 9274402
N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
3-(methylsulfanylmethyl)-N-phenylmethoxybenzamide
CID 30796114
N'-(cyclohexanecarbonyl)-3-(methylsulfanylmethyl)benzohydrazide
CID 9327285
3-(methylsulfanylmethyl)benzoate
CID 7129113
3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide
CID 60667719
2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid
CID 43353035
N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide
CID 104858070
N-(3-hydroxypentyl)-3-(methylsulfanylmethyl)benzamide
CID 115703473
N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
CID 65031487
(2R)-3-hydroxy-2-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 80749917
N-(3-chlorophenyl)-3-(methylsulfanylmethyl)benzamide
CID 8777105

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide?
The IUPAC name of 3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide (CID 9426198) is 3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide.
What is the SMILES notation for 3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide?
The canonical SMILES for 3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide is CSCc1cccc(C(=O)NNc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide?
The InChIKey is BXXPKLBUZMFZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N2OS/c1-24-6-7-3-2-4-8(5-7)15(23)22-21-14-12(19)10(17)9(16)11(18)13(14)20/h2-5,21H,6H2,1H3,(H,22,23).
What are the key properties of 3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide?
3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide has a molecular weight of 362.32 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide is sourced from PubChem (CID 9426198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).