O-butyl N-octylcarbamothioate

C13H27NOS — CID 3037485

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

About O-butyl N-octylcarbamothioate

O-butyl N-octylcarbamothioate (PubChem CID 3037485) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is O-butyl N-octylcarbamothioate.

Molecular Properties

Compound NameO-butyl N-octylcarbamothioate
PubChem CID3037485
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameO-butyl N-octylcarbamothioate
SMILESCCCCCCCCNC(=S)OCCCC
InChIInChI=1S/C13H27NOS/c1-3-5-7-8-9-10-11-14-13(16)15-12-6-4-2/h3-12H2,1-2H3,(H,14,16)
InChIKeyRMNLADULEARHQW-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'}

Analyze O-butyl N-octylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate
CID 90399714
O-dodecyl N-butylcarbamothioate
CID 3004093
O-methyl N-octadecylcarbamothioate
CID 3568843
O-octadecyl N-(2-methylsulfanylethyl)carbamothioate
CID 59187696
O-heptyl N-methylcarbamothioate
CID 122425095
O-undecyl N-methylcarbamothioate
CID 3037483
carbamothioic S-acid;O-methyl N-hexylcarbamothioate
CID 88706477
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
1-butyl-3-heptylthiourea
CID 19650868
1-amino-3-decylthiourea
CID 4614128

Frequently Asked Questions

What is the IUPAC name of O-butyl N-octylcarbamothioate?
The IUPAC name of O-butyl N-octylcarbamothioate (CID 3037485) is O-butyl N-octylcarbamothioate.
What is the SMILES notation for O-butyl N-octylcarbamothioate?
The canonical SMILES for O-butyl N-octylcarbamothioate is CCCCCCCCNC(=S)OCCCC.
What is the InChIKey of O-butyl N-octylcarbamothioate?
The InChIKey is RMNLADULEARHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-3-5-7-8-9-10-11-14-13(16)15-12-6-4-2/h3-12H2,1-2H3,(H,14,16).
What are the key properties of O-butyl N-octylcarbamothioate?
O-butyl N-octylcarbamothioate 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-butyl N-octylcarbamothioate is sourced from PubChem (CID 3037485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).