S-butyl N-cyclohexylcarbamothioate

C11H21NOS — CID 13450214

IUPACS-butyl N-cyclohexylcarbamothioate
SMILESCCCCSC(=O)NC1CCCCC1
InChIInChI=1S/C11H21NOS/c1-2-3-9-14-11(13)12-10-7-5-4-6-8-10/h10H,2-9H2,1H3,(H,12,13)
InChIKeyJTKXTNUVHCZOPO-UHFFFAOYSA-N
MW215.36 g/mol
LogP3.56
Rot. Bonds4

About S-butyl N-cyclohexylcarbamothioate

S-butyl N-cyclohexylcarbamothioate (PubChem CID 13450214) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is S-butyl N-cyclohexylcarbamothioate.

Molecular Properties

Compound NameS-butyl N-cyclohexylcarbamothioate
PubChem CID13450214
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC NameS-butyl N-cyclohexylcarbamothioate
SMILESCCCCSC(=O)NC1CCCCC1
InChIInChI=1S/C11H21NOS/c1-2-3-9-14-11(13)12-10-7-5-4-6-8-10/h10H,2-9H2,1H3,(H,12,13)
InChIKeyJTKXTNUVHCZOPO-UHFFFAOYSA-N
XLogP3.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 53.56
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'}

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Related Compounds

Cyclohexanecarbamic acid, thio-, S-ethyl ester
CID 161751
Propanamide, N-cyclohexyl-3-(methylthio)-
CID 10845759
Carbamothioic acid, butyl-, S-hexyl ester
CID 12064757
S-Octyl butylthiocarbamate
CID 362881
S-butyl N-octylcarbamothioate
CID 362882
S-Ethyl N-hexylthiocarbamate
CID 85929283
N-cyclohexylmethylthiocarboxamide
CID 3710575
S-undecyl N-cyclohexylcarbamothioate
CID 24809296
[3-(Cyclohexylamino)-3-oxopropyl]-dimethylsulfanium
CID 10834105
3-tert-butylsulfanyl-N-cyclohexylpropanamide
CID 286321
S-cyclohexyl N-cyclohexylcarbamothioate
CID 9837672
2-Acetamido 1-methylthio cyclohexane
CID 12770097

Frequently Asked Questions

What is the IUPAC name of S-butyl N-cyclohexylcarbamothioate?
The IUPAC name of S-butyl N-cyclohexylcarbamothioate (CID 13450214) is S-butyl N-cyclohexylcarbamothioate.
What is the SMILES notation for S-butyl N-cyclohexylcarbamothioate?
The canonical SMILES for S-butyl N-cyclohexylcarbamothioate is CCCCSC(=O)NC1CCCCC1.
What is the InChIKey of S-butyl N-cyclohexylcarbamothioate?
The InChIKey is JTKXTNUVHCZOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-2-3-9-14-11(13)12-10-7-5-4-6-8-10/h10H,2-9H2,1H3,(H,12,13).
What are the key properties of S-butyl N-cyclohexylcarbamothioate?
S-butyl N-cyclohexylcarbamothioate has a molecular weight of 215.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl N-cyclohexylcarbamothioate is sourced from PubChem (CID 13450214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).