1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea

C8H9N3O2S — CID 137047936

IUPAC1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea
SMILESNNC(=S)N=Cc1cccc(O)c1O
InChIInChI=1S/C8H9N3O2S/c9-11-8(14)10-4-5-2-1-3-6(12)7(5)13/h1-4,12-13H,9H2,(H,11,14)
InChIKeyHDFWPZTVKOWITP-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.26
Rot. Bonds1

About 1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea

1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea (PubChem CID 137047936) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea.

Molecular Properties

Compound Name1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea
PubChem CID137047936
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea
SMILESNNC(=S)N=Cc1cccc(O)c1O
InChIInChI=1S/C8H9N3O2S/c9-11-8(14)10-4-5-2-1-3-6(12)7(5)13/h1-4,12-13H,9H2,(H,11,14)
InChIKeyHDFWPZTVKOWITP-UHFFFAOYSA-N
XLogP0.26
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea?
The IUPAC name of 1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea (CID 137047936) is 1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea.
What is the SMILES notation for 1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea?
The canonical SMILES for 1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea is NNC(=S)N=Cc1cccc(O)c1O.
What is the InChIKey of 1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea?
The InChIKey is HDFWPZTVKOWITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c9-11-8(14)10-4-5-2-1-3-6(12)7(5)13/h1-4,12-13H,9H2,(H,11,14).
What are the key properties of 1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea?
1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea has a molecular weight of 211.25 g/mol, XLogP of 0.26, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(2,3-dihydroxyphenyl)methylidene]thiourea is sourced from PubChem (CID 137047936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).