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

C14H20N4O2S — CID 135783343

IUPAC[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(CN2CCCCC2)c1O
InChIInChI=1S/C14H20N4O2S/c15-14(21)17-16-8-10-4-5-12(19)11(13(10)20)9-18-6-2-1-3-7-18/h4-5,8,19-20H,1-3,6-7,9H2,(H3,15,17,21)/b16-8+
InChIKeyOAKGBESQBGCJJE-LZYBPNLTSA-N
MW308.41 g/mol
LogP1.25
Rot. Bonds4

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

[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea (PubChem CID 135783343) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is [(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea
PubChem CID135783343
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(CN2CCCCC2)c1O
InChIInChI=1S/C14H20N4O2S/c15-14(21)17-16-8-10-4-5-12(19)11(13(10)20)9-18-6-2-1-3-7-18/h4-5,8,19-20H,1-3,6-7,9H2,(H3,15,17,21)/b16-8+
InChIKeyOAKGBESQBGCJJE-LZYBPNLTSA-N
XLogP1.25
TPSA94.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.25
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea (CID 135783343) is [(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(O)c(CN2CCCCC2)c1O.
What is the InChIKey of [(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
The InChIKey is OAKGBESQBGCJJE-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H20N4O2S/c15-14(21)17-16-8-10-4-5-12(19)11(13(10)20)9-18-6-2-1-3-7-18/h4-5,8,19-20H,1-3,6-7,9H2,(H3,15,17,21)/b16-8+.
What are the key properties of [(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea has a molecular weight of 308.41 g/mol, XLogP of 1.25, 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-(piperidin-1-ylmethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 135783343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).