2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide

C12H17N3O2S — CID 114232081

IUPAC2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide
SMILESCNC(=O)CSCC(C(=O)NN)c1ccccc1
InChIInChI=1S/C12H17N3O2S/c1-14-11(16)8-18-7-10(12(17)15-13)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyCCJCYBSJWPWZSD-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.24
Rot. Bonds6

About 2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide

2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide (PubChem CID 114232081) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide
PubChem CID114232081
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide
SMILESCNC(=O)CSCC(C(=O)NN)c1ccccc1
InChIInChI=1S/C12H17N3O2S/c1-14-11(16)8-18-7-10(12(17)15-13)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,16)(H,15,17)
InChIKeyCCJCYBSJWPWZSD-UHFFFAOYSA-N
XLogP0.24
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide
CID 114231759
3-(2-aminobutylsulfanyl)-2-phenylpropanehydrazide
CID 66227938
3-(3-methoxypropylsulfanyl)-2-phenylpropanehydrazide
CID 64560373
2-phenyl-3-pyridin-2-ylsulfanylpropanehydrazide
CID 64561520
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide
CID 64560177
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-phenylpropanehydrazide
CID 64559984
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanehydrazide
CID 64560562
3-(2-amino-6-chlorophenyl)sulfanyl-2-phenylpropanehydrazide
CID 64558643
3-[(5-chloro-2-pyridinyl)sulfanyl]-2-phenylpropanehydrazide
CID 64560762
6-hydrazinyl-6-oxo-5-phenylhexanoic acid
CID 67909568
N-methyl-2-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylacetamide
CID 114232153
3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
CID 64567658

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide?
The IUPAC name of 2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide (CID 114232081) is 2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide?
The canonical SMILES for 2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide is CNC(=O)CSCC(C(=O)NN)c1ccccc1.
What is the InChIKey of 2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide?
The InChIKey is CCJCYBSJWPWZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-14-11(16)8-18-7-10(12(17)15-13)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,16)(H,15,17).
What are the key properties of 2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide?
2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide has a molecular weight of 267.35 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 114232081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).