S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate

C15H17NOS — CID 21397418

IUPACS-naphthalen-1-yl N-(2-methylpropyl)carbamothioate
SMILESCC(C)CNC(=O)Sc1cccc2ccccc12
InChIInChI=1S/C15H17NOS/c1-11(2)10-16-15(17)18-14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11H,10H2,1-2H3,(H,16,17)
InChIKeyGMKTUCPLDHTRIK-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.30
Rot. Bonds3

About S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate

S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate (PubChem CID 21397418) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate.

Molecular Properties

Compound NameS-naphthalen-1-yl N-(2-methylpropyl)carbamothioate
PubChem CID21397418
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC NameS-naphthalen-1-yl N-(2-methylpropyl)carbamothioate
SMILESCC(C)CNC(=O)Sc1cccc2ccccc12
InChIInChI=1S/C15H17NOS/c1-11(2)10-16-15(17)18-14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11H,10H2,1-2H3,(H,16,17)
InChIKeyGMKTUCPLDHTRIK-UHFFFAOYSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.30
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-naphthalen-1-yl N-(2-methylpropyl)carbamothioate?
The IUPAC name of S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate (CID 21397418) is S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate.
What is the SMILES notation for S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate?
The canonical SMILES for S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate is CC(C)CNC(=O)Sc1cccc2ccccc12.
What is the InChIKey of S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate?
The InChIKey is GMKTUCPLDHTRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-11(2)10-16-15(17)18-14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11H,10H2,1-2H3,(H,16,17).
What are the key properties of S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate?
S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate has a molecular weight of 259.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-naphthalen-1-yl N-(2-methylpropyl)carbamothioate is sourced from PubChem (CID 21397418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).