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

C24H24N4O4S2 — CID 6902915

IUPAC1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea
SMILESO=S(=O)(c1ccc(NC(=S)N/N=C/c2cccc(Oc3ccccc3)c2)cc1)N1CCOCC1
InChIInChI=1S/C24H24N4O4S2/c29-34(30,28-13-15-31-16-14-28)23-11-9-20(10-12-23)26-24(33)27-25-18-19-5-4-8-22(17-19)32-21-6-2-1-3-7-21/h1-12,17-18H,13-16H2,(H2,26,27,33)/b25-18+
InChIKeyQITRUCJZUUIMPG-XIEYBQDHSA-N
MW496.61 g/mol
LogP3.82
Rot. Bonds7

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

1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea (PubChem CID 6902915) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea
PubChem CID6902915
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Name1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea
SMILESO=S(=O)(c1ccc(NC(=S)N/N=C/c2cccc(Oc3ccccc3)c2)cc1)N1CCOCC1
InChIInChI=1S/C24H24N4O4S2/c29-34(30,28-13-15-31-16-14-28)23-11-9-20(10-12-23)26-24(33)27-25-18-19-5-4-8-22(17-19)32-21-6-2-1-3-7-21/h1-12,17-18H,13-16H2,(H2,26,27,33)/b25-18+
InChIKeyQITRUCJZUUIMPG-XIEYBQDHSA-N
XLogP3.82
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea (CID 6902915) is 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea is O=S(=O)(c1ccc(NC(=S)N/N=C/c2cccc(Oc3ccccc3)c2)cc1)N1CCOCC1.
What is the InChIKey of 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea?
The InChIKey is QITRUCJZUUIMPG-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c29-34(30,28-13-15-31-16-14-28)23-11-9-20(10-12-23)26-24(33)27-25-18-19-5-4-8-22(17-19)32-21-6-2-1-3-7-21/h1-12,17-18H,13-16H2,(H2,26,27,33)/b25-18+.
What are the key properties of 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea?
1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea has a molecular weight of 496.61 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6902915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).