di(undecyl)carbamothioic S-acid

C23H47NOS — CID 87619632

IUPACdi(undecyl)carbamothioic S-acid
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)C(=O)S
InChIInChI=1S/C23H47NOS/c1-3-5-7-9-11-13-15-17-19-21-24(23(25)26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3,(H,25,26)
InChIKeyVYASTRWWKNKOEH-UHFFFAOYSA-N
MW385.70 g/mol
LogP8.40
Rot. Bonds20

About di(undecyl)carbamothioic S-acid

di(undecyl)carbamothioic S-acid (PubChem CID 87619632) has the molecular formula C23H47NOS and a molecular weight of 385.70 g/mol. Its IUPAC name is di(undecyl)carbamothioic S-acid.

Molecular Properties

Compound Namedi(undecyl)carbamothioic S-acid
PubChem CID87619632
Molecular FormulaC23H47NOS
Molecular Weight385.70 g/mol
Exact Mass385.34
IUPAC Namedi(undecyl)carbamothioic S-acid
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)C(=O)S
InChIInChI=1S/C23H47NOS/c1-3-5-7-9-11-13-15-17-19-21-24(23(25)26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3,(H,25,26)
InChIKeyVYASTRWWKNKOEH-UHFFFAOYSA-N
XLogP8.40
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.70
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

didodecylcarbamothioic S-acid
CID 87178989
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride
CID 173324425
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
CID 173323063
N,N,N',N'-tetrahexyloxamide
CID 6424911
hexyl(octadecyl)carbamic acid
CID 87702094
N,N-di(icosyl)acetamide
CID 57063838
N-heptadecyl-N-tridecylacetamide
CID 172567567
N,N-di(pentadecyl)acetamide
CID 174726671
di(hexacosyl)carbamodithioic acid
CID 154512280
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
N-butyl-N-heptylacetamide
CID 91713167

Frequently Asked Questions

What is the IUPAC name of di(undecyl)carbamothioic S-acid?
The IUPAC name of di(undecyl)carbamothioic S-acid (CID 87619632) is di(undecyl)carbamothioic S-acid.
What is the SMILES notation for di(undecyl)carbamothioic S-acid?
The canonical SMILES for di(undecyl)carbamothioic S-acid is CCCCCCCCCCCN(CCCCCCCCCCC)C(=O)S.
What is the InChIKey of di(undecyl)carbamothioic S-acid?
The InChIKey is VYASTRWWKNKOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NOS/c1-3-5-7-9-11-13-15-17-19-21-24(23(25)26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3,(H,25,26).
What are the key properties of di(undecyl)carbamothioic S-acid?
di(undecyl)carbamothioic S-acid has a molecular weight of 385.70 g/mol, XLogP of 8.40, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for di(undecyl)carbamothioic S-acid is sourced from PubChem (CID 87619632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).