S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate

C15H24N2O2S — CID 111969520

IUPACS-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(Cc1ccc(SC(=O)N(C)C)cc1)CC(C)(C)O
InChIInChI=1S/C15H24N2O2S/c1-15(2,19)11-17(5)10-12-6-8-13(9-7-12)20-14(18)16(3)4/h6-9,19H,10-11H2,1-5H3
InChIKeyMKKYCHQOVKELCW-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.66
Rot. Bonds5

About S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate

S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 111969520) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID111969520
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameS-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(Cc1ccc(SC(=O)N(C)C)cc1)CC(C)(C)O
InChIInChI=1S/C15H24N2O2S/c1-15(2,19)11-17(5)10-12-6-8-13(9-7-12)20-14(18)16(3)4/h6-9,19H,10-11H2,1-5H3
InChIKeyMKKYCHQOVKELCW-UHFFFAOYSA-N
XLogP2.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 111336420
1-(4-fluorophenyl)-3-[(2-hydroxy-2-methylpropyl)-methylamino]propan-2-one
CID 79389969
2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol
CID 110027589
4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
CID 66453591
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
S-[4-[4-(2-chloroacetyl)phenyl]phenyl] N,N-dimethylcarbamothioate
CID 18786415
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-methylsulfanylbenzamide
CID 79384071
1-[(4-methoxy-3-propan-2-ylphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 115136999
2-methyl-1-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]propan-2-ol
CID 111336303
1-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]-2-methylpropan-2-ol
CID 115137029
1-[(4-fluorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
CID 60650439
1-[2-(4-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 111122688

Frequently Asked Questions

What is the IUPAC name of S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate (CID 111969520) is S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate is CN(Cc1ccc(SC(=O)N(C)C)cc1)CC(C)(C)O.
What is the InChIKey of S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is MKKYCHQOVKELCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-15(2,19)11-17(5)10-12-6-8-13(9-7-12)20-14(18)16(3)4/h6-9,19H,10-11H2,1-5H3.
What are the key properties of S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 296.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 111969520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).