3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide

C15H17N3OS — CID 79148671

IUPAC3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide
SMILESCc1cc(SCc2cccc(C(=O)NN)c2)ccc1N
InChIInChI=1S/C15H17N3OS/c1-10-7-13(5-6-14(10)16)20-9-11-3-2-4-12(8-11)15(19)18-17/h2-8H,9,16-17H2,1H3,(H,18,19)
InChIKeyYUUHQWCAIXHGSH-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.47
Rot. Bonds4

About 3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide

3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide (PubChem CID 79148671) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound Name3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide
PubChem CID79148671
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide
SMILESCc1cc(SCc2cccc(C(=O)NN)c2)ccc1N
InChIInChI=1S/C15H17N3OS/c1-10-7-13(5-6-14(10)16)20-9-11-3-2-4-12(8-11)15(19)18-17/h2-8H,9,16-17H2,1H3,(H,18,19)
InChIKeyYUUHQWCAIXHGSH-UHFFFAOYSA-N
XLogP2.47
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.47
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

3-[(3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 63581632
3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide
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CID 63589210
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 79515162
3-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 63582189
3-[(2-hydroxyphenyl)sulfanylmethyl]benzohydrazide
CID 55213516
3-(pyrimidin-2-ylsulfanylmethyl)benzohydrazide
CID 63581182
4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
CID 79148201
3-(thiophen-2-ylsulfanylmethyl)benzohydrazide
CID 63580079
3-(1-aminopropan-2-ylsulfanylmethyl)benzohydrazide
CID 66242468
3-[(3-aminophenyl)sulfanylmethyl]benzamide
CID 79133655
3-(3-aminopropylsulfanylmethyl)benzohydrazide
CID 66219490

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide?
The IUPAC name of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide (CID 79148671) is 3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for 3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for 3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide is Cc1cc(SCc2cccc(C(=O)NN)c2)ccc1N.
What is the InChIKey of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide?
The InChIKey is YUUHQWCAIXHGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10-7-13(5-6-14(10)16)20-9-11-3-2-4-12(8-11)15(19)18-17/h2-8H,9,16-17H2,1H3,(H,18,19).
What are the key properties of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide?
3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide has a molecular weight of 287.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 79148671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).