3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide

C15H16FN3OS — CID 107459216

IUPAC3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide
SMILESCc1cccc(SCc2cc(C(=O)NN)ccc2F)c1N
InChIInChI=1S/C15H16FN3OS/c1-9-3-2-4-13(14(9)17)21-8-11-7-10(15(20)19-18)5-6-12(11)16/h2-7H,8,17-18H2,1H3,(H,19,20)
InChIKeyBHBITHIIMNMZQH-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.61
Rot. Bonds4

About 3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide

3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide (PubChem CID 107459216) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound Name3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide
PubChem CID107459216
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide
SMILESCc1cccc(SCc2cc(C(=O)NN)ccc2F)c1N
InChIInChI=1S/C15H16FN3OS/c1-9-3-2-4-13(14(9)17)21-8-11-7-10(15(20)19-18)5-6-12(11)16/h2-7H,8,17-18H2,1H3,(H,19,20)
InChIKeyBHBITHIIMNMZQH-UHFFFAOYSA-N
XLogP2.61
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzohydrazide
CID 107459185
2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 79146518
3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459173
3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459124
4-fluoro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzohydrazide
CID 107459054
2-(2-amino-3-methylphenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 79131216
3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459175
methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
5-[(2-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 79147042
2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79147096
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide?
The IUPAC name of 3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide (CID 107459216) is 3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide.
What is the SMILES notation for 3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide?
The canonical SMILES for 3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide is Cc1cccc(SCc2cc(C(=O)NN)ccc2F)c1N.
What is the InChIKey of 3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide?
The InChIKey is BHBITHIIMNMZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-9-3-2-4-13(14(9)17)21-8-11-7-10(15(20)19-18)5-6-12(11)16/h2-7H,8,17-18H2,1H3,(H,19,20).
What are the key properties of 3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide?
3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide has a molecular weight of 305.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 107459216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).