O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate

C12H17N3O2S — CID 88832258

IUPACO-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)O/C(=N/c1cccc(O)c1)N(C)C
InChIInChI=1S/C12H17N3O2S/c1-14(2)11(17-12(18)15(3)4)13-9-6-5-7-10(16)8-9/h5-8,16H,1-4H3/b13-11+
InChIKeyWKHFHRFTBGRZQF-ACCUITESSA-N
MW267.35 g/mol
LogP1.80
Rot. Bonds1

About O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate

O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate (PubChem CID 88832258) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate
PubChem CID88832258
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameO-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)O/C(=N/c1cccc(O)c1)N(C)C
InChIInChI=1S/C12H17N3O2S/c1-14(2)11(17-12(18)15(3)4)13-9-6-5-7-10(16)8-9/h5-8,16H,1-4H3/b13-11+
InChIKeyWKHFHRFTBGRZQF-ACCUITESSA-N
XLogP1.80
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate (CID 88832258) is O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate is CN(C)C(=S)O/C(=N/c1cccc(O)c1)N(C)C.
What is the InChIKey of O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate?
The InChIKey is WKHFHRFTBGRZQF-ACCUITESSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-14(2)11(17-12(18)15(3)4)13-9-6-5-7-10(16)8-9/h5-8,16H,1-4H3/b13-11+.
What are the key properties of O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate?
O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate has a molecular weight of 267.35 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 88832258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).