O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate

C16H24N2O2S3 — CID 88805763

IUPACO-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate
SMILESCc1cc(COC(=S)N(C)C)c(C)c(CSC(=S)N(C)C)c1O
InChIInChI=1S/C16H24N2O2S3/c1-10-7-12(8-20-15(21)17(3)4)11(2)13(14(10)19)9-23-16(22)18(5)6/h7,19H,8-9H2,1-6H3
InChIKeyXALGPUZWPOLHLA-UHFFFAOYSA-N
MW372.58 g/mol
LogP3.45
Rot. Bonds4

About O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate

O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate (PubChem CID 88805763) has the molecular formula C16H24N2O2S3 and a molecular weight of 372.58 g/mol. Its IUPAC name is O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate
PubChem CID88805763
Molecular FormulaC16H24N2O2S3
Molecular Weight372.58 g/mol
Exact Mass372.10
IUPAC NameO-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate
SMILESCc1cc(COC(=S)N(C)C)c(C)c(CSC(=S)N(C)C)c1O
InChIInChI=1S/C16H24N2O2S3/c1-10-7-12(8-20-15(21)17(3)4)11(2)13(14(10)19)9-23-16(22)18(5)6/h7,19H,8-9H2,1-6H3
InChIKeyXALGPUZWPOLHLA-UHFFFAOYSA-N
XLogP3.45
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-2,3,5,6-tetramethylphenyl)methyl N,N-dimethylcarbamodithioate
CID 20366510
[5-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2-methylphenyl]methyl N,N-dimethylcarbamodithioate
CID 20366551
[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl N,N-dimethylcarbamodithioate
CID 20366557
(4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl N,N-dimethylcarbamodithioate
CID 20366605
(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl N,N-dimethylcarbamodithioate
CID 20366658
(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl N,N-diethylcarbamodithioate
CID 20366675
(4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl N,N-diethylcarbamodithioate
CID 20366751
[5-(diethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,3-dimethylphenyl]methyl N,N-diethylcarbamodithioate
CID 20366778
[3-(diethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl N,N-diethylcarbamodithioate
CID 20366811
(5-Tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate
CID 54096408
(4-Hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate
CID 54566112
O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate
CID 59999810

Frequently Asked Questions

What is the IUPAC name of O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate (CID 88805763) is O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate is Cc1cc(COC(=S)N(C)C)c(C)c(CSC(=S)N(C)C)c1O.
What is the InChIKey of O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate?
The InChIKey is XALGPUZWPOLHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S3/c1-10-7-12(8-20-15(21)17(3)4)11(2)13(14(10)19)9-23-16(22)18(5)6/h7,19H,8-9H2,1-6H3.
What are the key properties of O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate?
O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate has a molecular weight of 372.58 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 88805763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).