S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate

C18H26N2O3S — CID 97056256

IUPACS-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cccc(CN2CCO[C@H]([C@@H]3CCCO3)C2)c1
InChIInChI=1S/C18H26N2O3S/c1-19(2)18(21)24-15-6-3-5-14(11-15)12-20-8-10-23-17(13-20)16-7-4-9-22-16/h3,5-6,11,16-17H,4,7-10,12-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyQGORAVJXKGWRIU-IRXDYDNUSA-N
MW350.48 g/mol
LogP2.84
Rot. Bonds4

About S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate

S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 97056256) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID97056256
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameS-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cccc(CN2CCO[C@H]([C@@H]3CCCO3)C2)c1
InChIInChI=1S/C18H26N2O3S/c1-19(2)18(21)24-15-6-3-5-14(11-15)12-20-8-10-23-17(13-20)16-7-4-9-22-16/h3,5-6,11,16-17H,4,7-10,12-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyQGORAVJXKGWRIU-IRXDYDNUSA-N
XLogP2.84
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate with MolForge

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Related Compounds

4-(oxolan-2-yl)-1-[[3-[[4-(oxolan-2-yl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 166231686
(2S)-4-[(5-bromofuran-2-yl)methyl]-2-[(2S)-oxolan-2-yl]morpholine
CID 99832541
(2R)-4-[(5-bromofuran-2-yl)methyl]-2-[(2S)-oxolan-2-yl]morpholine
CID 99832542
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440
(2R)-4-[(2-chloro-5-fluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]morpholine
CID 124830182
1-[3-[[(2R)-2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]phenyl]ethanone
CID 29023713
1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 124839884
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74242478
3-[(2-methylmorpholin-4-yl)methyl]benzohydrazide
CID 63569378
N-(3-fluorophenyl)-3-[(2R)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]propanamide
CID 124513966
1-(4-fluorophenyl)-3-[(2R)-2-[(2R)-oxolan-2-yl]morpholin-4-yl]propan-1-one
CID 124776743
4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(oxolan-2-yl)morpholine
CID 84594245

Frequently Asked Questions

What is the IUPAC name of S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate (CID 97056256) is S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1cccc(CN2CCO[C@H]([C@@H]3CCCO3)C2)c1.
What is the InChIKey of S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is QGORAVJXKGWRIU-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-19(2)18(21)24-15-6-3-5-14(11-15)12-20-8-10-23-17(13-20)16-7-4-9-22-16/h3,5-6,11,16-17H,4,7-10,12-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate?
S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 350.48 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[(2S)-2-[(2S)-oxolan-2-yl]morpholin-4-yl]methyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 97056256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).