S-hexyl N-butylcarbamothioate

C11H23NOS — CID 12064757

IUPACS-hexyl N-butylcarbamothioate
SMILESCCCCCCSC(=O)NCCCC
InChIInChI=1S/C11H23NOS/c1-3-5-7-8-10-14-11(13)12-9-6-4-2/h3-10H2,1-2H3,(H,12,13)
InChIKeyWUMMEULKGMZOLI-UHFFFAOYSA-N
MW217.38 g/mol
LogP3.81
Rot. Bonds8

About S-hexyl N-butylcarbamothioate

S-hexyl N-butylcarbamothioate (PubChem CID 12064757) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is S-hexyl N-butylcarbamothioate.

Molecular Properties

Compound NameS-hexyl N-butylcarbamothioate
PubChem CID12064757
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC NameS-hexyl N-butylcarbamothioate
SMILESCCCCCCSC(=O)NCCCC
InChIInChI=1S/C11H23NOS/c1-3-5-7-8-10-14-11(13)12-9-6-4-2/h3-10H2,1-2H3,(H,12,13)
InChIKeyWUMMEULKGMZOLI-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-hexyl N-butylcarbamothioate 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

Cyclohexanecarbamic acid, thio-, S-ethyl ester
CID 161751
S-Ethyl propylcarbamothioate
CID 181617
S-Octyl butylthiocarbamate
CID 362881
S-butyl N-octylcarbamothioate
CID 362882
Carbamothioic acid, ethyl-, S-propyl ester
CID 181615
S-Ethyl N-hexylthiocarbamate
CID 85929283
N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide
CID 11769309
S-butyl cyclohexylthiocarbamate
CID 13450214
Carbamothioic acid, propyl-, S-propyl ester
CID 181618
S-dodecyl N-propylcarbamothioate
CID 306371
S-butyl N-ethylcarbamothioate
CID 11651193
N-hexyl-3-methylsulfanylpropanamide
CID 11658492

Frequently Asked Questions

What is the IUPAC name of S-hexyl N-butylcarbamothioate?
The IUPAC name of S-hexyl N-butylcarbamothioate (CID 12064757) is S-hexyl N-butylcarbamothioate.
What is the SMILES notation for S-hexyl N-butylcarbamothioate?
The canonical SMILES for S-hexyl N-butylcarbamothioate is CCCCCCSC(=O)NCCCC.
What is the InChIKey of S-hexyl N-butylcarbamothioate?
The InChIKey is WUMMEULKGMZOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-3-5-7-8-10-14-11(13)12-9-6-4-2/h3-10H2,1-2H3,(H,12,13).
What are the key properties of S-hexyl N-butylcarbamothioate?
S-hexyl N-butylcarbamothioate has a molecular weight of 217.38 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-hexyl N-butylcarbamothioate is sourced from PubChem (CID 12064757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).