1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea

C58H119N9S3 — CID 3899332

IUPAC1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NN=C(NNC(=S)NCCCCCCCCCCCCCCCCCC)NNC(=S)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H119N9S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59-56(68)65-62-55(63-66-57(69)60-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64-67-58(70)61-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3,(H2,59,65,68)(H2,60,66,69)(H2,61,67,70)(H2,62,63,64)
InChIKeyDKKUUTDWXXWKMX-UHFFFAOYSA-N
MW1038.85 g/mol
LogP17.44
Rot. Bonds52

About 1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea

1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea (PubChem CID 3899332) has the molecular formula C58H119N9S3 and a molecular weight of 1038.85 g/mol. Its IUPAC name is 1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea.

Molecular Properties

Compound Name1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea
PubChem CID3899332
Molecular FormulaC58H119N9S3
Molecular Weight1038.85 g/mol
Exact Mass1037.88
IUPAC Name1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NN=C(NNC(=S)NCCCCCCCCCCCCCCCCCC)NNC(=S)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H119N9S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59-56(68)65-62-55(63-66-57(69)60-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64-67-58(70)61-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3,(H2,59,65,68)(H2,60,66,69)(H2,61,67,70)(H2,62,63,64)
InChIKeyDKKUUTDWXXWKMX-UHFFFAOYSA-N
XLogP17.44
TPSA108.60 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.85
LogP ≤ 517.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea?
The IUPAC name of 1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea (CID 3899332) is 1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea.
What is the SMILES notation for 1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea?
The canonical SMILES for 1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea is CCCCCCCCCCCCCCCCCCNC(=S)NN=C(NNC(=S)NCCCCCCCCCCCCCCCCCC)NNC(=S)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea?
The InChIKey is DKKUUTDWXXWKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H119N9S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59-56(68)65-62-55(63-66-57(69)60-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64-67-58(70)61-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3,(H2,59,65,68)(H2,60,66,69)(H2,61,67,70)(H2,62,63,64).
What are the key properties of 1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea?
1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea has a molecular weight of 1038.85 g/mol, XLogP of 17.44, 52 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[N,N'-bis(octadecylcarbamothioylamino)carbamimidoyl]amino]-3-octadecylthiourea is sourced from PubChem (CID 3899332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).