O-undecyl N-methylcarbamothioate

C13H27NOS — CID 3037483

IUPACO-undecyl N-methylcarbamothioate
SMILESCCCCCCCCCCCOC(=S)NC
InChIInChI=1S/C13H27NOS/c1-3-4-5-6-7-8-9-10-11-12-15-13(16)14-2/h3-12H2,1-2H3,(H,14,16)
InChIKeyXGBHHLCUSMFYFT-UHFFFAOYSA-N
MW245.43 g/mol
LogP4.04
Rot. Bonds10

About O-undecyl N-methylcarbamothioate

O-undecyl N-methylcarbamothioate (PubChem CID 3037483) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is O-undecyl N-methylcarbamothioate.

Molecular Properties

Compound NameO-undecyl N-methylcarbamothioate
PubChem CID3037483
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameO-undecyl N-methylcarbamothioate
SMILESCCCCCCCCCCCOC(=S)NC
InChIInChI=1S/C13H27NOS/c1-3-4-5-6-7-8-9-10-11-12-15-13(16)14-2/h3-12H2,1-2H3,(H,14,16)
InChIKeyXGBHHLCUSMFYFT-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-heptyl N-methylcarbamothioate
CID 122425095
O-propyl N-methylcarbamothioate
CID 5365293
O-dodecyl N-butylcarbamothioate
CID 3004093
O-butyl N-octylcarbamothioate
CID 3037485
O-tridecyl ethanethioate
CID 140979354
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate
CID 90399714
O-octadecyl N-(2-methylsulfanylethyl)carbamothioate
CID 59187696
O-heptadecyl pentanethioate
CID 139806129
O-dodecyl heptanethioate
CID 140990759
CID 87972145
CID 87972145
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862

Frequently Asked Questions

What is the IUPAC name of O-undecyl N-methylcarbamothioate?
The IUPAC name of O-undecyl N-methylcarbamothioate (CID 3037483) is O-undecyl N-methylcarbamothioate.
What is the SMILES notation for O-undecyl N-methylcarbamothioate?
The canonical SMILES for O-undecyl N-methylcarbamothioate is CCCCCCCCCCCOC(=S)NC.
What is the InChIKey of O-undecyl N-methylcarbamothioate?
The InChIKey is XGBHHLCUSMFYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-3-4-5-6-7-8-9-10-11-12-15-13(16)14-2/h3-12H2,1-2H3,(H,14,16).
What are the key properties of O-undecyl N-methylcarbamothioate?
O-undecyl N-methylcarbamothioate has a molecular weight of 245.43 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-undecyl N-methylcarbamothioate is sourced from PubChem (CID 3037483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).