S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate

C15H21NOS — CID 22765035

IUPACS-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate
SMILESCC(C)Cc1cccc(SC(=O)NC2CCC2)c1
InChIInChI=1S/C15H21NOS/c1-11(2)9-12-5-3-8-14(10-12)18-15(17)16-13-6-4-7-13/h3,5,8,10-11,13H,4,6-7,9H2,1-2H3,(H,16,17)
InChIKeyLFVSFJSPFFTRHG-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.24
Rot. Bonds4

About S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate

S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate (PubChem CID 22765035) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate.

Molecular Properties

Compound NameS-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate
PubChem CID22765035
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC NameS-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate
SMILESCC(C)Cc1cccc(SC(=O)NC2CCC2)c1
InChIInChI=1S/C15H21NOS/c1-11(2)9-12-5-3-8-14(10-12)18-15(17)16-13-6-4-7-13/h3,5,8,10-11,13H,4,6-7,9H2,1-2H3,(H,16,17)
InChIKeyLFVSFJSPFFTRHG-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(3-methylphenyl) N-cyclopropylcarbamothioate
CID 54518553
2-[3-(aminomethyl)phenyl]sulfanyl-N-cyclopentylpropanamide
CID 66354315
N-cyclopentyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66349004
S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate
CID 22765024
N-cyclopropyl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66347114
1-cyclobutyl-3-(2-methylpropyl)benzene
CID 169137072
1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane
CID 163536568
(3-ethylcyclohexyl)-[3-(2-methylpropyl)phenyl]methanone
CID 116543287
N-cyclohexyl-2-[3-(hydroxymethyl)phenyl]sulfanylacetamide
CID 66348936
3-[3-(1-aminocyclopropyl)phenyl]-N-cyclopentyl-2-methylpropanamide
CID 115055777
methyl (2R)-2-[3-(2-methylpropyl)phenyl]propanoate
CID 124604133
[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91034805

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate?
The IUPAC name of S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate (CID 22765035) is S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate.
What is the SMILES notation for S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate?
The canonical SMILES for S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate is CC(C)Cc1cccc(SC(=O)NC2CCC2)c1.
What is the InChIKey of S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate?
The InChIKey is LFVSFJSPFFTRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11(2)9-12-5-3-8-14(10-12)18-15(17)16-13-6-4-7-13/h3,5,8,10-11,13H,4,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate?
S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate has a molecular weight of 263.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate is sourced from PubChem (CID 22765035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).