didodecylcarbamothioic S-acid

C25H51NOS — CID 87178989

IUPACdidodecylcarbamothioic S-acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)S
InChIInChI=1S/C25H51NOS/c1-3-5-7-9-11-13-15-17-19-21-23-26(25(27)28)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,27,28)
InChIKeyPGVLZJXBBTYSIB-UHFFFAOYSA-N
MW413.76 g/mol
LogP9.18
Rot. Bonds22

About didodecylcarbamothioic S-acid

didodecylcarbamothioic S-acid (PubChem CID 87178989) has the molecular formula C25H51NOS and a molecular weight of 413.76 g/mol. Its IUPAC name is didodecylcarbamothioic S-acid.

Molecular Properties

Compound Namedidodecylcarbamothioic S-acid
PubChem CID87178989
Molecular FormulaC25H51NOS
Molecular Weight413.76 g/mol
Exact Mass413.37
IUPAC Namedidodecylcarbamothioic S-acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)S
InChIInChI=1S/C25H51NOS/c1-3-5-7-9-11-13-15-17-19-21-23-26(25(27)28)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,27,28)
InChIKeyPGVLZJXBBTYSIB-UHFFFAOYSA-N
XLogP9.18
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.76
LogP ≤ 59.18
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

di(undecyl)carbamothioic S-acid
CID 87619632
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-heptadecyl-N-tridecylacetamide
CID 172567567
N,N-di(icosyl)acetamide
CID 57063838
N,N-di(pentadecyl)acetamide
CID 174726671
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
N-butyl-N-heptylacetamide
CID 91713167
di(hexacosyl)carbamodithioic acid
CID 154512280

Frequently Asked Questions

What is the IUPAC name of didodecylcarbamothioic S-acid?
The IUPAC name of didodecylcarbamothioic S-acid (CID 87178989) is didodecylcarbamothioic S-acid.
What is the SMILES notation for didodecylcarbamothioic S-acid?
The canonical SMILES for didodecylcarbamothioic S-acid is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)S.
What is the InChIKey of didodecylcarbamothioic S-acid?
The InChIKey is PGVLZJXBBTYSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NOS/c1-3-5-7-9-11-13-15-17-19-21-23-26(25(27)28)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,27,28).
What are the key properties of didodecylcarbamothioic S-acid?
didodecylcarbamothioic S-acid has a molecular weight of 413.76 g/mol, XLogP of 9.18, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for didodecylcarbamothioic S-acid is sourced from PubChem (CID 87178989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).