O-dodecyl N-butylcarbamothioate

C17H35NOS — CID 3004093

IUPACO-dodecyl N-butylcarbamothioate
SMILESCCCCCCCCCCCCOC(=S)NCCCC
InChIInChI=1S/C17H35NOS/c1-3-5-7-8-9-10-11-12-13-14-16-19-17(20)18-15-6-4-2/h3-16H2,1-2H3,(H,18,20)
InChIKeyLWIBVTBZOBGYMD-UHFFFAOYSA-N
MW301.54 g/mol
LogP5.60
Rot. Bonds14

About O-dodecyl N-butylcarbamothioate

O-dodecyl N-butylcarbamothioate (PubChem CID 3004093) has the molecular formula C17H35NOS and a molecular weight of 301.54 g/mol. Its IUPAC name is O-dodecyl N-butylcarbamothioate.

Molecular Properties

Compound NameO-dodecyl N-butylcarbamothioate
PubChem CID3004093
Molecular FormulaC17H35NOS
Molecular Weight301.54 g/mol
Exact Mass301.24
IUPAC NameO-dodecyl N-butylcarbamothioate
SMILESCCCCCCCCCCCCOC(=S)NCCCC
InChIInChI=1S/C17H35NOS/c1-3-5-7-8-9-10-11-12-13-14-16-19-17(20)18-15-6-4-2/h3-16H2,1-2H3,(H,18,20)
InChIKeyLWIBVTBZOBGYMD-UHFFFAOYSA-N
XLogP5.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.54
LogP ≤ 55.60
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-butyl N-octylcarbamothioate
CID 3037485
O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate
CID 90399714
O-octadecyl N-(2-methylsulfanylethyl)carbamothioate
CID 59187696
O-heptyl N-methylcarbamothioate
CID 122425095
O-undecyl N-methylcarbamothioate
CID 3037483
O-methyl N-octadecylcarbamothioate
CID 3568843
CID 87972145
CID 87972145
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
O-tridecyl ethanethioate
CID 140979354
1-butyl-3-heptylthiourea
CID 19650868

Frequently Asked Questions

What is the IUPAC name of O-dodecyl N-butylcarbamothioate?
The IUPAC name of O-dodecyl N-butylcarbamothioate (CID 3004093) is O-dodecyl N-butylcarbamothioate.
What is the SMILES notation for O-dodecyl N-butylcarbamothioate?
The canonical SMILES for O-dodecyl N-butylcarbamothioate is CCCCCCCCCCCCOC(=S)NCCCC.
What is the InChIKey of O-dodecyl N-butylcarbamothioate?
The InChIKey is LWIBVTBZOBGYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NOS/c1-3-5-7-8-9-10-11-12-13-14-16-19-17(20)18-15-6-4-2/h3-16H2,1-2H3,(H,18,20).
What are the key properties of O-dodecyl N-butylcarbamothioate?
O-dodecyl N-butylcarbamothioate has a molecular weight of 301.54 g/mol, XLogP of 5.60, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-dodecyl N-butylcarbamothioate is sourced from PubChem (CID 3004093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).