1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C18H20N4O5S2 — CID 136879316

IUPAC1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)N/N=C\c2ccc(O)cc2O)cc1)N1CCOCC1
InChIInChI=1S/C18H20N4O5S2/c23-15-4-1-13(17(24)11-15)12-19-21-18(28)20-14-2-5-16(6-3-14)29(25,26)22-7-9-27-10-8-22/h1-6,11-12,23-24H,7-10H2,(H2,20,21,28)/b19-12-
InChIKeyYSBVDGZJOOMTSR-UNOMPAQXSA-N
MW436.52 g/mol
LogP1.44
Rot. Bonds5

About 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 136879316) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID136879316
Molecular FormulaC18H20N4O5S2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC Name1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)N/N=C\c2ccc(O)cc2O)cc1)N1CCOCC1
InChIInChI=1S/C18H20N4O5S2/c23-15-4-1-13(17(24)11-15)12-19-21-18(28)20-14-2-5-16(6-3-14)29(25,26)22-7-9-27-10-8-22/h1-6,11-12,23-24H,7-10H2,(H2,20,21,28)/b19-12-
InChIKeyYSBVDGZJOOMTSR-UNOMPAQXSA-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_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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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4579397
1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136773543
1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 6902914
1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 136680662
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
1-(fluoren-9-ylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4030644
1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 4048513
1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
CID 3626659
1-(3-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 12005307
1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 53489000
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 136879316) is 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)N/N=C\c2ccc(O)cc2O)cc1)N1CCOCC1.
What is the InChIKey of 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is YSBVDGZJOOMTSR-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H20N4O5S2/c23-15-4-1-13(17(24)11-15)12-19-21-18(28)20-14-2-5-16(6-3-14)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-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-[(Z)-(2,4-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-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 136879316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).