2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide

C12H26N6O3S3 — CID 18185479

IUPAC2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide
SMILESCC(SCC(CSC(C)C(=O)NN)SC(C)C(=O)NN)C(=O)NN
InChIInChI=1S/C12H26N6O3S3/c1-6(10(19)16-13)22-4-9(24-8(3)12(21)18-15)5-23-7(2)11(20)17-14/h6-9H,4-5,13-15H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)
InChIKeyXJUJFJZBKHQZNA-UHFFFAOYSA-N
MW398.58 g/mol
LogP-1.31
Rot. Bonds11

About 2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide

2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide (PubChem CID 18185479) has the molecular formula C12H26N6O3S3 and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide.

Molecular Properties

Compound Name2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide
PubChem CID18185479
Molecular FormulaC12H26N6O3S3
Molecular Weight398.58 g/mol
Exact Mass398.12
IUPAC Name2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide
SMILESCC(SCC(CSC(C)C(=O)NN)SC(C)C(=O)NN)C(=O)NN
InChIInChI=1S/C12H26N6O3S3/c1-6(10(19)16-13)22-4-9(24-8(3)12(21)18-15)5-23-7(2)11(20)17-14/h6-9H,4-5,13-15H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)
InChIKeyXJUJFJZBKHQZNA-UHFFFAOYSA-N
XLogP-1.31
TPSA165.36 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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CID 66128764
(2R)-2-benzylsulfanylpropanehydrazide
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CID 63580360
2-(2-methylbutylsulfanyl)pentanehydrazide
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(2R)-2-amino-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 61141480
3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
CID 64914905
4-hydroxy-2-methylbutanehydrazide;hydrochloride
CID 146268568
2-[2-[4-(4-methylpentyl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanehydrazide
CID 170127748
3-(1-aminopropan-2-ylsulfanyl)-2-methylbutanehydrazide
CID 79405684
2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide
CID 66226979
2-(2-aminopropylsulfanyl)-N-cyclopentylpropanamide
CID 66219669
3-[1-(3-hydrazinyl-3-oxopropyl)sulfanylethylsulfanyl]propanehydrazide
CID 140969773

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide?
The IUPAC name of 2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide (CID 18185479) is 2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide.
What is the SMILES notation for 2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide?
The canonical SMILES for 2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide is CC(SCC(CSC(C)C(=O)NN)SC(C)C(=O)NN)C(=O)NN.
What is the InChIKey of 2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide?
The InChIKey is XJUJFJZBKHQZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N6O3S3/c1-6(10(19)16-13)22-4-9(24-8(3)12(21)18-15)5-23-7(2)11(20)17-14/h6-9H,4-5,13-15H2,1-3H3,(H,16,19)(H,17,20)(H,18,21).
What are the key properties of 2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide?
2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide has a molecular weight of 398.58 g/mol, XLogP of -1.31, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[(1-hydrazinyl-1-oxopropan-2-yl)sulfanyl]propylsulfanyl]propanehydrazide is sourced from PubChem (CID 18185479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).