1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

C13H12N4O3S — CID 135541149

IUPAC1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O
InChIInChI=1S/C13H12N4O3S/c18-10-4-3-8(11(19)12(10)20)6-15-17-13(21)16-9-2-1-5-14-7-9/h1-7,18-20H,(H2,16,17,21)/b15-6+
InChIKeyHPVIHYSWSXQXDE-GIDUJCDVSA-N
MW304.33 g/mol
LogP1.52
Rot. Bonds3

About 1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 135541149) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID135541149
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O
InChIInChI=1S/C13H12N4O3S/c18-10-4-3-8(11(19)12(10)20)6-15-17-13(21)16-9-2-1-5-14-7-9/h1-7,18-20H,(H2,16,17,21)/b15-6+
InChIKeyHPVIHYSWSXQXDE-GIDUJCDVSA-N
XLogP1.52
TPSA110.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (CID 135541149) is 1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O.
What is the InChIKey of 1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is HPVIHYSWSXQXDE-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H12N4O3S/c18-10-4-3-8(11(19)12(10)20)6-15-17-13(21)16-9-2-1-5-14-7-9/h1-7,18-20H,(H2,16,17,21)/b15-6+.
What are the key properties of 1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 304.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135541149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).