(3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate

C9H12N2O2S — CID 45093245

IUPAC(3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(O)cc(C)c(O)c1C
InChIInChI=1S/C9H12N2O2S/c1-4-3-6(12)8(14-9(10)11)5(2)7(4)13/h3,12-13H,1-2H3,(H3,10,11)
InChIKeyICDBOKIQUMUOPC-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.70
Rot. Bonds1

About (3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate

(3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate (PubChem CID 45093245) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is (3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate.

Molecular Properties

Compound Name(3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate
PubChem CID45093245
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name(3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(O)cc(C)c(O)c1C
InChIInChI=1S/C9H12N2O2S/c1-4-3-6(12)8(14-9(10)11)5(2)7(4)13/h3,12-13H,1-2H3,(H3,10,11)
InChIKeyICDBOKIQUMUOPC-UHFFFAOYSA-N
XLogP1.70
TPSA90.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate?
The IUPAC name of (3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate (CID 45093245) is (3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate.
What is the SMILES notation for (3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate?
The canonical SMILES for (3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate is [H]/N=C(\N)Sc1c(O)cc(C)c(O)c1C.
What is the InChIKey of (3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate?
The InChIKey is ICDBOKIQUMUOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-4-3-6(12)8(14-9(10)11)5(2)7(4)13/h3,12-13H,1-2H3,(H3,10,11).
What are the key properties of (3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate?
(3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate has a molecular weight of 212.27 g/mol, XLogP of 1.70, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate is sourced from PubChem (CID 45093245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).