[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea

C13H18N4O2S — CID 135783342

IUPAC[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(CN2CCCC2)c1O
InChIInChI=1S/C13H18N4O2S/c14-13(20)16-15-7-9-3-4-11(18)10(12(9)19)8-17-5-1-2-6-17/h3-4,7,18-19H,1-2,5-6,8H2,(H3,14,16,20)/b15-7+
InChIKeyPUIJRYAKOUXFBV-VIZOYTHASA-N
MW294.38 g/mol
LogP0.86
Rot. Bonds4

About [(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea

[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea (PubChem CID 135783342) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is [(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
PubChem CID135783342
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(CN2CCCC2)c1O
InChIInChI=1S/C13H18N4O2S/c14-13(20)16-15-7-9-3-4-11(18)10(12(9)19)8-17-5-1-2-6-17/h3-4,7,18-19H,1-2,5-6,8H2,(H3,14,16,20)/b15-7+
InChIKeyPUIJRYAKOUXFBV-VIZOYTHASA-N
XLogP0.86
TPSA94.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]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 [(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea (CID 135783342) is [(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(O)c(CN2CCCC2)c1O.
What is the InChIKey of [(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
The InChIKey is PUIJRYAKOUXFBV-VIZOYTHASA-N. The full InChI is InChI=1S/C13H18N4O2S/c14-13(20)16-15-7-9-3-4-11(18)10(12(9)19)8-17-5-1-2-6-17/h3-4,7,18-19H,1-2,5-6,8H2,(H3,14,16,20)/b15-7+.
What are the key properties of [(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea has a molecular weight of 294.38 g/mol, XLogP of 0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 135783342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).