[(3,4-dihydroxyphenyl)methylideneamino]thiourea

C8H9N3O2S — CID 681134

IUPAC[(3,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)7(13)3-5/h1-4,12-13H,(H3,9,11,14)
InChIKeyWJUCYWPKZJPHEF-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.26
Rot. Bonds2

About [(3,4-dihydroxyphenyl)methylideneamino]thiourea

[(3,4-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 681134) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is [(3,4-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3,4-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID681134
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name[(3,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)7(13)3-5/h1-4,12-13H,(H3,9,11,14)
InChIKeyWJUCYWPKZJPHEF-UHFFFAOYSA-N
XLogP0.26
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine
CID 166950262
2-amino-1-[(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 162326957
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 172961336
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 136786868
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate
CID 139076968
[(3-bromo-4-iodophenyl)methylideneamino]thiourea
CID 168536440
4-[(E)-(methylhydrazinylidene)methyl]benzene-1,2-diol
CID 136786728
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054

Frequently Asked Questions

What is the IUPAC name of [(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(3,4-dihydroxyphenyl)methylideneamino]thiourea (CID 681134) is [(3,4-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3,4-dihydroxyphenyl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc(O)c(O)c1.
What is the InChIKey of [(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is WJUCYWPKZJPHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)7(13)3-5/h1-4,12-13H,(H3,9,11,14).
What are the key properties of [(3,4-dihydroxyphenyl)methylideneamino]thiourea?
[(3,4-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 211.25 g/mol, XLogP of 0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 681134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).