S-methyl N,N-dibutylcarbamothioate

C10H21NOS — CID 10726852

IUPACS-methyl N,N-dibutylcarbamothioate
SMILESCCCCN(CCCC)C(=O)SC
InChIInChI=1S/C10H21NOS/c1-4-6-8-11(9-7-5-2)10(12)13-3/h4-9H2,1-3H3
InChIKeyRHELOUVTUYIWFB-UHFFFAOYSA-N
MW203.35 g/mol
LogP3.37
Rot. Bonds6

About S-methyl N,N-dibutylcarbamothioate

S-methyl N,N-dibutylcarbamothioate (PubChem CID 10726852) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is S-methyl N,N-dibutylcarbamothioate.

Molecular Properties

Compound NameS-methyl N,N-dibutylcarbamothioate
PubChem CID10726852
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC NameS-methyl N,N-dibutylcarbamothioate
SMILESCCCCN(CCCC)C(=O)SC
InChIInChI=1S/C10H21NOS/c1-4-6-8-11(9-7-5-2)10(12)13-3/h4-9H2,1-3H3
InChIKeyRHELOUVTUYIWFB-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-methyl N,N-dibutylcarbamothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-methyl N,N-dibutylcarbamothioate?
The IUPAC name of S-methyl N,N-dibutylcarbamothioate (CID 10726852) is S-methyl N,N-dibutylcarbamothioate.
What is the SMILES notation for S-methyl N,N-dibutylcarbamothioate?
The canonical SMILES for S-methyl N,N-dibutylcarbamothioate is CCCCN(CCCC)C(=O)SC.
What is the InChIKey of S-methyl N,N-dibutylcarbamothioate?
The InChIKey is RHELOUVTUYIWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS/c1-4-6-8-11(9-7-5-2)10(12)13-3/h4-9H2,1-3H3.
What are the key properties of S-methyl N,N-dibutylcarbamothioate?
S-methyl N,N-dibutylcarbamothioate has a molecular weight of 203.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N,N-dibutylcarbamothioate is sourced from PubChem (CID 10726852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).