1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea

C15H14N4O4S — CID 135691165

IUPAC1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
SMILESOc1cccc(/C=N/NC(=S)N/N=C/c2cccc(O)c2O)c1O
InChIInChI=1S/C15H14N4O4S/c20-11-5-1-3-9(13(11)22)7-16-18-15(24)19-17-8-10-4-2-6-12(21)14(10)23/h1-8,20-23H,(H2,18,19,24)/b16-7+,17-8+
InChIKeyUPXCVSLIDWOSRP-GDWCLCACSA-N
MW346.37 g/mol
LogP1.34
Rot. Bonds4

About 1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea

1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 135691165) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID135691165
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
SMILESOc1cccc(/C=N/NC(=S)N/N=C/c2cccc(O)c2O)c1O
InChIInChI=1S/C15H14N4O4S/c20-11-5-1-3-9(13(11)22)7-16-18-15(24)19-17-8-10-4-2-6-12(21)14(10)23/h1-8,20-23H,(H2,18,19,24)/b16-7+,17-8+
InChIKeyUPXCVSLIDWOSRP-GDWCLCACSA-N
XLogP1.34
TPSA129.70 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.37
LogP ≤ 51.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'}

Analyze 1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea (CID 135691165) is 1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea is Oc1cccc(/C=N/NC(=S)N/N=C/c2cccc(O)c2O)c1O.
What is the InChIKey of 1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is UPXCVSLIDWOSRP-GDWCLCACSA-N. The full InChI is InChI=1S/C15H14N4O4S/c20-11-5-1-3-9(13(11)22)7-16-18-15(24)19-17-8-10-4-2-6-12(21)14(10)23/h1-8,20-23H,(H2,18,19,24)/b16-7+,17-8+.
What are the key properties of 1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 346.37 g/mol, XLogP of 1.34, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135691165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).