1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea

C21H42N6O2S2 — CID 5212468

IUPAC1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea
SMILESCCCCCCCNC(=S)NNC(=O)CCCC(=O)NNC(=S)NCCCCCCC
InChIInChI=1S/C21H42N6O2S2/c1-3-5-7-9-11-16-22-20(30)26-24-18(28)14-13-15-19(29)25-27-21(31)23-17-12-10-8-6-4-2/h3-17H2,1-2H3,(H,24,28)(H,25,29)(H2,22,26,30)(H2,23,27,31)
InChIKeyNCNWTANZMKANET-UHFFFAOYSA-N
MW474.74 g/mol
LogP3.09
Rot. Bonds16

About 1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea

1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea (PubChem CID 5212468) has the molecular formula C21H42N6O2S2 and a molecular weight of 474.74 g/mol. Its IUPAC name is 1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea.

Molecular Properties

Compound Name1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea
PubChem CID5212468
Molecular FormulaC21H42N6O2S2
Molecular Weight474.74 g/mol
Exact Mass474.28
IUPAC Name1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea
SMILESCCCCCCCNC(=S)NNC(=O)CCCC(=O)NNC(=S)NCCCCCCC
InChIInChI=1S/C21H42N6O2S2/c1-3-5-7-9-11-16-22-20(30)26-24-18(28)14-13-15-19(29)25-27-21(31)23-17-12-10-8-6-4-2/h3-17H2,1-2H3,(H,24,28)(H,25,29)(H2,22,26,30)(H2,23,27,31)
InChIKeyNCNWTANZMKANET-UHFFFAOYSA-N
XLogP3.09
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 53.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea?
The IUPAC name of 1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea (CID 5212468) is 1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea.
What is the SMILES notation for 1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea?
The canonical SMILES for 1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea is CCCCCCCNC(=S)NNC(=O)CCCC(=O)NNC(=S)NCCCCCCC.
What is the InChIKey of 1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea?
The InChIKey is NCNWTANZMKANET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O2S2/c1-3-5-7-9-11-16-22-20(30)26-24-18(28)14-13-15-19(29)25-27-21(31)23-17-12-10-8-6-4-2/h3-17H2,1-2H3,(H,24,28)(H,25,29)(H2,22,26,30)(H2,23,27,31).
What are the key properties of 1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea?
1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea has a molecular weight of 474.74 g/mol, XLogP of 3.09, 16 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-[[5-[2-(heptylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea is sourced from PubChem (CID 5212468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).