S-phenyl N-cyclohexylcarbamothioate

C13H17NOS — CID 2817513

IUPACS-phenyl N-cyclohexylcarbamothioate
SMILESO=C(NC1CCCCC1)Sc1ccccc1
InChIInChI=1S/C13H17NOS/c15-13(14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,14,15)
InChIKeyJWWKLULUFDIQGC-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.82
Rot. Bonds2

About S-phenyl N-cyclohexylcarbamothioate

S-phenyl N-cyclohexylcarbamothioate (PubChem CID 2817513) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is S-phenyl N-cyclohexylcarbamothioate.

Molecular Properties

Compound NameS-phenyl N-cyclohexylcarbamothioate
PubChem CID2817513
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC NameS-phenyl N-cyclohexylcarbamothioate
SMILESO=C(NC1CCCCC1)Sc1ccccc1
InChIInChI=1S/C13H17NOS/c15-13(14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,14,15)
InChIKeyJWWKLULUFDIQGC-UHFFFAOYSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl N-cyclohexylcarbamothioate?
The IUPAC name of S-phenyl N-cyclohexylcarbamothioate (CID 2817513) is S-phenyl N-cyclohexylcarbamothioate.
What is the SMILES notation for S-phenyl N-cyclohexylcarbamothioate?
The canonical SMILES for S-phenyl N-cyclohexylcarbamothioate is O=C(NC1CCCCC1)Sc1ccccc1.
What is the InChIKey of S-phenyl N-cyclohexylcarbamothioate?
The InChIKey is JWWKLULUFDIQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c15-13(14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,14,15).
What are the key properties of S-phenyl N-cyclohexylcarbamothioate?
S-phenyl N-cyclohexylcarbamothioate has a molecular weight of 235.35 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-cyclohexylcarbamothioate is sourced from PubChem (CID 2817513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).