2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide

C11H22N4O2S — CID 3569937

IUPAC2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide
SMILESCCCCCCCCNC(=S)NNC(=O)C(N)=O
InChIInChI=1S/C11H22N4O2S/c1-2-3-4-5-6-7-8-13-11(18)15-14-10(17)9(12)16/h2-8H2,1H3,(H2,12,16)(H,14,17)(H2,13,15,18)
InChIKeyJTFDQGRDWLJURZ-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.33
Rot. Bonds7

About 2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide

2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide (PubChem CID 3569937) has the molecular formula C11H22N4O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide
PubChem CID3569937
Molecular FormulaC11H22N4O2S
Molecular Weight274.39 g/mol
Exact Mass274.15
IUPAC Name2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide
SMILESCCCCCCCCNC(=S)NNC(=O)C(N)=O
InChIInChI=1S/C11H22N4O2S/c1-2-3-4-5-6-7-8-13-11(18)15-14-10(17)9(12)16/h2-8H2,1H3,(H2,12,16)(H,14,17)(H2,13,15,18)
InChIKeyJTFDQGRDWLJURZ-UHFFFAOYSA-N
XLogP0.33
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 3524813
1-Ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 2349980
1-Decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea
CID 3294928
(Pentadecylcarbamothioylamino)urea
CID 3548362
2-acetyl-2-methyl-N-octylhydrazinecarbothioamide
CID 91692328
2-methyl-N-octyl-2-propanoylhydrazinecarbothioamide
CID 91692329
1-Acetamido-3-cycloheptylthiourea
CID 166761310
1-Acetyl-4-dodecyl-3-thiosemicarbazide
CID 3680117
1-Butyl-3-(nonanoylamino)thiourea
CID 11196965
1-Acetamido-3-pentylthiourea
CID 174853820

Frequently Asked Questions

What is the IUPAC name of 2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide?
The IUPAC name of 2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide (CID 3569937) is 2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide.
What is the SMILES notation for 2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide?
The canonical SMILES for 2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide is CCCCCCCCNC(=S)NNC(=O)C(N)=O.
What is the InChIKey of 2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide?
The InChIKey is JTFDQGRDWLJURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S/c1-2-3-4-5-6-7-8-13-11(18)15-14-10(17)9(12)16/h2-8H2,1H3,(H2,12,16)(H,14,17)(H2,13,15,18).
What are the key properties of 2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide?
2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide has a molecular weight of 274.39 g/mol, XLogP of 0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(octylcarbamothioyl)hydrazinyl]-2-oxoacetamide is sourced from PubChem (CID 3569937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).