[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate

C12H17N3OS2 — CID 21493111

IUPAC[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)S/C(=N/c1cccc(O)c1)N(C)C
InChIInChI=1S/C12H17N3OS2/c1-14(2)11(18-12(17)15(3)4)13-9-6-5-7-10(16)8-9/h5-8,16H,1-4H3/b13-11+
InChIKeyOTQUXJNCJSPHOA-ACCUITESSA-N
MW283.42 g/mol
LogP2.52
Rot. Bonds1

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

[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate (PubChem CID 21493111) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate
PubChem CID21493111
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)S/C(=N/c1cccc(O)c1)N(C)C
InChIInChI=1S/C12H17N3OS2/c1-14(2)11(18-12(17)15(3)4)13-9-6-5-7-10(16)8-9/h5-8,16H,1-4H3/b13-11+
InChIKeyOTQUXJNCJSPHOA-ACCUITESSA-N
XLogP2.52
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.52
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 [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate (CID 21493111) is [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)S/C(=N/c1cccc(O)c1)N(C)C.
What is the InChIKey of [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate?
The InChIKey is OTQUXJNCJSPHOA-ACCUITESSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-14(2)11(18-12(17)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 [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate?
[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate has a molecular weight of 283.42 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 21493111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).