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

C12H18ClN3OS2 — CID 21493110

IUPAC[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride
SMILESCN(C)C(=S)S/C(=N/c1cccc(O)c1)N(C)C.Cl
InChIInChI=1S/C12H17N3OS2.ClH/c1-14(2)11(18-12(17)15(3)4)13-9-6-5-7-10(16)8-9;/h5-8,16H,1-4H3;1H/b13-11+;
InChIKeyYWTYCNNWHFBSRJ-BNSHTTSQSA-N
MW319.88 g/mol
LogP2.94
Rot. Bonds1

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

[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride (PubChem CID 21493110) has the molecular formula C12H18ClN3OS2 and a molecular weight of 319.88 g/mol. Its IUPAC name is [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride.

Molecular Properties

Compound Name[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride
PubChem CID21493110
Molecular FormulaC12H18ClN3OS2
Molecular Weight319.88 g/mol
Exact Mass319.06
IUPAC Name[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride
SMILESCN(C)C(=S)S/C(=N/c1cccc(O)c1)N(C)C.Cl
InChIInChI=1S/C12H17N3OS2.ClH/c1-14(2)11(18-12(17)15(3)4)13-9-6-5-7-10(16)8-9;/h5-8,16H,1-4H3;1H/b13-11+;
InChIKeyYWTYCNNWHFBSRJ-BNSHTTSQSA-N
XLogP2.94
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 52.94
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;hydrochloride?
The IUPAC name of [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride (CID 21493110) is [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride.
What is the SMILES notation for [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride?
The canonical SMILES for [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride is CN(C)C(=S)S/C(=N/c1cccc(O)c1)N(C)C.Cl.
What is the InChIKey of [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride?
The InChIKey is YWTYCNNWHFBSRJ-BNSHTTSQSA-N. The full InChI is InChI=1S/C12H17N3OS2.ClH/c1-14(2)11(18-12(17)15(3)4)13-9-6-5-7-10(16)8-9;/h5-8,16H,1-4H3;1H/b13-11+;.
What are the key properties of [N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride?
[N'-(3-hydroxyphenyl)-N,N-dimethylcarbamimidoyl] N,N-dimethylcarbamodithioate;hydrochloride has a molecular weight of 319.88 g/mol, XLogP of 2.94, 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;hydrochloride is sourced from PubChem (CID 21493110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).