1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

C14H20N4O3S — CID 135510251

IUPAC1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESOc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(O)c1
InChIInChI=1S/C14H20N4O3S/c19-12-2-1-11(13(20)9-12)10-16-17-14(22)15-3-4-18-5-7-21-8-6-18/h1-2,9-10,19-20H,3-8H2,(H2,15,17,22)/b16-10+
InChIKeyCYBFZQOVBPAXGO-MHWRWJLKSA-N
MW324.41 g/mol
LogP0.23
Rot. Bonds5

About 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 135510251) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID135510251
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESOc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(O)c1
InChIInChI=1S/C14H20N4O3S/c19-12-2-1-11(13(20)9-12)10-16-17-14(22)15-3-4-18-5-7-21-8-6-18/h1-2,9-10,19-20H,3-8H2,(H2,15,17,22)/b16-10+
InChIKeyCYBFZQOVBPAXGO-MHWRWJLKSA-N
XLogP0.23
TPSA89.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.23
H-Bond Donors ≤ 54
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 135510251) is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is Oc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(O)c1.
What is the InChIKey of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is CYBFZQOVBPAXGO-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H20N4O3S/c19-12-2-1-11(13(20)9-12)10-16-17-14(22)15-3-4-18-5-7-21-8-6-18/h1-2,9-10,19-20H,3-8H2,(H2,15,17,22)/b16-10+.
What are the key properties of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 324.41 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 135510251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).