3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide

C7H15F2N3OS — CID 165467274

IUPAC3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide
SMILESCC(N)CCSCC(F)(F)C(=O)NN
InChIInChI=1S/C7H15F2N3OS/c1-5(10)2-3-14-4-7(8,9)6(13)12-11/h5H,2-4,10-11H2,1H3,(H,12,13)
InChIKeyPTWPXUDAFFDVKP-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.08
Rot. Bonds6

About 3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide

3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide (PubChem CID 165467274) has the molecular formula C7H15F2N3OS and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide.

Molecular Properties

Compound Name3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide
PubChem CID165467274
Molecular FormulaC7H15F2N3OS
Molecular Weight227.28 g/mol
Exact Mass227.09
IUPAC Name3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide
SMILESCC(N)CCSCC(F)(F)C(=O)NN
InChIInChI=1S/C7H15F2N3OS/c1-5(10)2-3-14-4-7(8,9)6(13)12-11/h5H,2-4,10-11H2,1H3,(H,12,13)
InChIKeyPTWPXUDAFFDVKP-UHFFFAOYSA-N
XLogP0.08
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-3-[2-(methylamino)ethylsulfanyl]propanehydrazide
CID 165462272
2,2-difluoro-3-(4-hydroxybutan-2-ylsulfanyl)propanehydrazide
CID 165467276
3-(4-aminobutylsulfanyl)-2,2-difluoropropanehydrazide
CID 165462077
(2R)-4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine
CID 130236510
hydrazinyl 3-(3-aminobutylsulfanyl)propanoate
CID 66336784
2,2-difluoro-3-(3-methylbutan-2-yloxy)propanehydrazide
CID 165467492
2-(3-aminobutylsulfanyl)-N-(3-methylbutan-2-yl)acetamide
CID 66234177
3-[2,2-difluoroethyl(methyl)amino]-2,2-difluoropropanehydrazide
CID 165463834
2-(3-aminobutylsulfanyl)butanehydrazide
CID 66234843
2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
CID 66233957
S-[(3S)-3-aminobutyl] ethanethioate
CID 55285590
2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide
CID 66232120

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide?
The IUPAC name of 3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide (CID 165467274) is 3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide.
What is the SMILES notation for 3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide?
The canonical SMILES for 3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide is CC(N)CCSCC(F)(F)C(=O)NN.
What is the InChIKey of 3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide?
The InChIKey is PTWPXUDAFFDVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2N3OS/c1-5(10)2-3-14-4-7(8,9)6(13)12-11/h5H,2-4,10-11H2,1H3,(H,12,13).
What are the key properties of 3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide?
3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide has a molecular weight of 227.28 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobutylsulfanyl)-2,2-difluoropropanehydrazide is sourced from PubChem (CID 165467274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).