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

C18H20N4O5S2 — CID 135676268

IUPAC1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(O)c(O)c2)cc1)N1CCOCC1
InChIInChI=1S/C18H20N4O5S2/c23-16-6-1-13(11-17(16)24)12-19-21-18(28)20-14-2-4-15(5-3-14)29(25,26)22-7-9-27-10-8-22/h1-6,11-12,23-24H,7-10H2,(H2,20,21,28)/b19-12+
InChIKeyFLKYYFFVVLRAKH-XDHOZWIPSA-N
MW436.52 g/mol
LogP1.44
Rot. Bonds5

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

1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 135676268) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID135676268
Molecular FormulaC18H20N4O5S2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(O)c(O)c2)cc1)N1CCOCC1
InChIInChI=1S/C18H20N4O5S2/c23-16-6-1-13(11-17(16)24)12-19-21-18(28)20-14-2-4-15(5-3-14)29(25,26)22-7-9-27-10-8-22/h1-6,11-12,23-24H,7-10H2,(H2,20,21,28)/b19-12+
InChIKeyFLKYYFFVVLRAKH-XDHOZWIPSA-N
XLogP1.44
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 135676268) is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(O)c(O)c2)cc1)N1CCOCC1.
What is the InChIKey of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is FLKYYFFVVLRAKH-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H20N4O5S2/c23-16-6-1-13(11-17(16)24)12-19-21-18(28)20-14-2-4-15(5-3-14)29(25,26)22-7-9-27-10-8-22/h1-6,11-12,23-24H,7-10H2,(H2,20,21,28)/b19-12+.
What are the key properties of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 436.52 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 135676268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).