O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate

C10H13NO2S — CID 177308469

IUPACO-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc(CO)cc1
InChIInChI=1S/C10H13NO2S/c1-11(2)10(14)13-9-5-3-8(7-12)4-6-9/h3-6,12H,7H2,1-2H3
InChIKeyCAGNGFGCLKQTCU-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.40
Rot. Bonds2

About O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate

O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 177308469) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate
PubChem CID177308469
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC NameO-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc(CO)cc1
InChIInChI=1S/C10H13NO2S/c1-11(2)10(14)13-9-5-3-8(7-12)4-6-9/h3-6,12H,7H2,1-2H3
InChIKeyCAGNGFGCLKQTCU-UHFFFAOYSA-N
XLogP1.40
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.40
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)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate (CID 177308469) is O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1ccc(CO)cc1.
What is the InChIKey of O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is CAGNGFGCLKQTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-11(2)10(14)13-9-5-3-8(7-12)4-6-9/h3-6,12H,7H2,1-2H3.
What are the key properties of O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate?
O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 211.29 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-(hydroxymethyl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 177308469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).