S-hexyl N-propylcarbamothioate

C10H21NOS — CID 57135266

IUPACS-hexyl N-propylcarbamothioate
SMILESCCCCCCSC(=O)NCCC
InChIInChI=1S/C10H21NOS/c1-3-5-6-7-9-13-10(12)11-8-4-2/h3-9H2,1-2H3,(H,11,12)
InChIKeyWPFLPUIGTFXCQF-UHFFFAOYSA-N
MW203.35 g/mol
LogP3.42
Rot. Bonds7

About S-hexyl N-propylcarbamothioate

S-hexyl N-propylcarbamothioate (PubChem CID 57135266) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is S-hexyl N-propylcarbamothioate.

Molecular Properties

Compound NameS-hexyl N-propylcarbamothioate
PubChem CID57135266
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC NameS-hexyl N-propylcarbamothioate
SMILESCCCCCCSC(=O)NCCC
InChIInChI=1S/C10H21NOS/c1-3-5-6-7-9-13-10(12)11-8-4-2/h3-9H2,1-2H3,(H,11,12)
InChIKeyWPFLPUIGTFXCQF-UHFFFAOYSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 53.42
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

CID 161751
CID 161751
CID 29697
CID 29697
CID 113635
CID 113635
CID 181617
CID 181617
CID 55299382
CID 55299382
CID 12064757
CID 12064757
CID 362881
CID 362881
CID 362882
CID 362882
CID 181615
CID 181615
CID 85929283
CID 85929283
CID 13450214
CID 13450214
CID 129693156
CID 129693156

Frequently Asked Questions

What is the IUPAC name of S-hexyl N-propylcarbamothioate?
The IUPAC name of S-hexyl N-propylcarbamothioate (CID 57135266) is S-hexyl N-propylcarbamothioate.
What is the SMILES notation for S-hexyl N-propylcarbamothioate?
The canonical SMILES for S-hexyl N-propylcarbamothioate is CCCCCCSC(=O)NCCC.
What is the InChIKey of S-hexyl N-propylcarbamothioate?
The InChIKey is WPFLPUIGTFXCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS/c1-3-5-6-7-9-13-10(12)11-8-4-2/h3-9H2,1-2H3,(H,11,12).
What are the key properties of S-hexyl N-propylcarbamothioate?
S-hexyl N-propylcarbamothioate has a molecular weight of 203.35 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-hexyl N-propylcarbamothioate is sourced from PubChem (CID 57135266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).