O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate

C15H23NO2S — CID 88806201

IUPACO-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate
SMILESCc1cc(COC(=S)N(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C15H23NO2S/c1-10-7-11(9-18-14(19)16(5)6)8-12(13(10)17)15(2,3)4/h7-8,17H,9H2,1-6H3
InChIKeySRKVNXDSTURAOE-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.36
Rot. Bonds2

About O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate

O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate (PubChem CID 88806201) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate
PubChem CID88806201
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameO-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate
SMILESCc1cc(COC(=S)N(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C15H23NO2S/c1-10-7-11(9-18-14(19)16(5)6)8-12(13(10)17)15(2,3)4/h7-8,17H,9H2,1-6H3
InChIKeySRKVNXDSTURAOE-UHFFFAOYSA-N
XLogP3.36
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-(ethoxymethyl)-6-methylphenol
CID 14982148
O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate
CID 87143193
carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate
CID 88806168
2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol
CID 87421552
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
CID 139646403
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxymethyl]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 170132828
2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol
CID 161122841
2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate
CID 18414820

Frequently Asked Questions

What is the IUPAC name of O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate (CID 88806201) is O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate is Cc1cc(COC(=S)N(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate?
The InChIKey is SRKVNXDSTURAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-10-7-11(9-18-14(19)16(5)6)8-12(13(10)17)15(2,3)4/h7-8,17H,9H2,1-6H3.
What are the key properties of O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate?
O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate has a molecular weight of 281.42 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 88806201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).