1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea

C27H54N6O2S2 — CID 3294928

IUPAC1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea
SMILESCCCCCCCCCCNC(=S)NNC(=O)CCCC(=O)NNC(=S)NCCCCCCCCCC
InChIInChI=1S/C27H54N6O2S2/c1-3-5-7-9-11-13-15-17-22-28-26(36)32-30-24(34)20-19-21-25(35)31-33-27(37)29-23-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3,(H,30,34)(H,31,35)(H2,28,32,36)(H2,29,33,37)
InChIKeyFEINGRVBHYVNIW-UHFFFAOYSA-N
MW558.90 g/mol
LogP5.43
Rot. Bonds22

About 1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea

1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea (PubChem CID 3294928) has the molecular formula C27H54N6O2S2 and a molecular weight of 558.90 g/mol. Its IUPAC name is 1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea.

Molecular Properties

Compound Name1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea
PubChem CID3294928
Molecular FormulaC27H54N6O2S2
Molecular Weight558.90 g/mol
Exact Mass558.37
IUPAC Name1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea
SMILESCCCCCCCCCCNC(=S)NNC(=O)CCCC(=O)NNC(=S)NCCCCCCCCCC
InChIInChI=1S/C27H54N6O2S2/c1-3-5-7-9-11-13-15-17-22-28-26(36)32-30-24(34)20-19-21-25(35)31-33-27(37)29-23-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3,(H,30,34)(H,31,35)(H2,28,32,36)(H2,29,33,37)
InChIKeyFEINGRVBHYVNIW-UHFFFAOYSA-N
XLogP5.43
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 55.43
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-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea?
The IUPAC name of 1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea (CID 3294928) is 1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea.
What is the SMILES notation for 1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea?
The canonical SMILES for 1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea is CCCCCCCCCCNC(=S)NNC(=O)CCCC(=O)NNC(=S)NCCCCCCCCCC.
What is the InChIKey of 1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea?
The InChIKey is FEINGRVBHYVNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N6O2S2/c1-3-5-7-9-11-13-15-17-22-28-26(36)32-30-24(34)20-19-21-25(35)31-33-27(37)29-23-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3,(H,30,34)(H,31,35)(H2,28,32,36)(H2,29,33,37).
What are the key properties of 1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea?
1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea has a molecular weight of 558.90 g/mol, XLogP of 5.43, 22 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-[[5-[2-(decylcarbamothioyl)hydrazinyl]-5-oxopentanoyl]amino]thiourea is sourced from PubChem (CID 3294928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).