(3,4-dihydroxyphenyl) carbamimidothioate

C7H8N2O2S — CID 5268842

IUPAC(3,4-dihydroxyphenyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1ccc(O)c(O)c1
InChIInChI=1S/C7H8N2O2S/c8-7(9)12-4-1-2-5(10)6(11)3-4/h1-3,10-11H,(H3,8,9)
InChIKeyWVMSXJUWHMHLDE-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.08
Rot. Bonds1

About (3,4-dihydroxyphenyl) carbamimidothioate

(3,4-dihydroxyphenyl) carbamimidothioate (PubChem CID 5268842) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl) carbamimidothioate.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl) carbamimidothioate
PubChem CID5268842
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name(3,4-dihydroxyphenyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1ccc(O)c(O)c1
InChIInChI=1S/C7H8N2O2S/c8-7(9)12-4-1-2-5(10)6(11)3-4/h1-3,10-11H,(H3,8,9)
InChIKeyWVMSXJUWHMHLDE-UHFFFAOYSA-N
XLogP1.08
TPSA90.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 (3,4-dihydroxyphenyl) carbamimidothioate?
The IUPAC name of (3,4-dihydroxyphenyl) carbamimidothioate (CID 5268842) is (3,4-dihydroxyphenyl) carbamimidothioate.
What is the SMILES notation for (3,4-dihydroxyphenyl) carbamimidothioate?
The canonical SMILES for (3,4-dihydroxyphenyl) carbamimidothioate is [H]/N=C(\N)Sc1ccc(O)c(O)c1.
What is the InChIKey of (3,4-dihydroxyphenyl) carbamimidothioate?
The InChIKey is WVMSXJUWHMHLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c8-7(9)12-4-1-2-5(10)6(11)3-4/h1-3,10-11H,(H3,8,9).
What are the key properties of (3,4-dihydroxyphenyl) carbamimidothioate?
(3,4-dihydroxyphenyl) carbamimidothioate has a molecular weight of 184.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl) carbamimidothioate is sourced from PubChem (CID 5268842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).