O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate

C12H17NO2S — CID 59999810

IUPACO-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(OC(=S)N(C)C)c(C)cc1CO
InChIInChI=1S/C12H17NO2S/c1-8-6-11(15-12(16)13(3)4)9(2)5-10(8)7-14/h5-6,14H,7H2,1-4H3
InChIKeyOHVRXKYVZXYRHP-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.02
Rot. Bonds2

About O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate

O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate (PubChem CID 59999810) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate
PubChem CID59999810
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameO-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(OC(=S)N(C)C)c(C)cc1CO
InChIInChI=1S/C12H17NO2S/c1-8-6-11(15-12(16)13(3)4)9(2)5-10(8)7-14/h5-6,14H,7H2,1-4H3
InChIKeyOHVRXKYVZXYRHP-UHFFFAOYSA-N
XLogP2.02
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate (CID 59999810) is O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate is Cc1cc(OC(=S)N(C)C)c(C)cc1CO.
What is the InChIKey of O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate?
The InChIKey is OHVRXKYVZXYRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-6-11(15-12(16)13(3)4)9(2)5-10(8)7-14/h5-6,14H,7H2,1-4H3.
What are the key properties of O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate?
O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate has a molecular weight of 239.34 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-(hydroxymethyl)-2,5-dimethylphenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 59999810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).