3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide

C17H20N2OS — CID 63581336

IUPAC3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide
SMILESCC(C)c1ccc(SCc2cccc(C(=O)NN)c2)cc1
InChIInChI=1S/C17H20N2OS/c1-12(2)14-6-8-16(9-7-14)21-11-13-4-3-5-15(10-13)17(20)19-18/h3-10,12H,11,18H2,1-2H3,(H,19,20)
InChIKeyYBXRQABXUFSYPX-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.71
Rot. Bonds5

About 3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide

3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide (PubChem CID 63581336) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound Name3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide
PubChem CID63581336
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide
SMILESCC(C)c1ccc(SCc2cccc(C(=O)NN)c2)cc1
InChIInChI=1S/C17H20N2OS/c1-12(2)14-6-8-16(9-7-14)21-11-13-4-3-5-15(10-13)17(20)19-18/h3-10,12H,11,18H2,1-2H3,(H,19,20)
InChIKeyYBXRQABXUFSYPX-UHFFFAOYSA-N
XLogP3.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-[(3-methylphenyl)sulfanylmethyl]benzohydrazide
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CID 840752
3-[(2-hydroxyphenyl)sulfanylmethyl]benzohydrazide
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3-(1-aminopropan-2-ylsulfanylmethyl)benzohydrazide
CID 66242468
3-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 63582189
3-(pyrimidin-2-ylsulfanylmethyl)benzohydrazide
CID 63581182
3-(thiophen-2-ylsulfanylmethyl)benzohydrazide
CID 63580079
3-[(2-amino-4-bromophenyl)sulfanylmethyl]benzohydrazide
CID 63589210
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 79515162
[(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
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3-[(4-methoxyphenyl)sulfanylmethyl]benzamide
CID 47172855

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide?
The IUPAC name of 3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide (CID 63581336) is 3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for 3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for 3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide is CC(C)c1ccc(SCc2cccc(C(=O)NN)c2)cc1.
What is the InChIKey of 3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide?
The InChIKey is YBXRQABXUFSYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12(2)14-6-8-16(9-7-14)21-11-13-4-3-5-15(10-13)17(20)19-18/h3-10,12H,11,18H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide?
3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide has a molecular weight of 300.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 63581336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).