1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea

C18H19ClN4O4S2 — CID 135401253

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESO=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2)c1)N1CCOCC1
InChIInChI=1S/C18H19ClN4O4S2/c19-16-6-5-15(29(25,26)23-7-9-27-10-8-23)11-17(16)21-18(28)22-20-12-13-1-3-14(24)4-2-13/h1-6,11-12,24H,7-10H2,(H2,21,22,28)/b20-12+
InChIKeyWCDHRCGVSVNCDS-UDWIEESQSA-N
MW454.96 g/mol
LogP2.39
Rot. Bonds5

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135401253) has the molecular formula C18H19ClN4O4S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135401253
Molecular FormulaC18H19ClN4O4S2
Molecular Weight454.96 g/mol
Exact Mass454.05
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESO=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2)c1)N1CCOCC1
InChIInChI=1S/C18H19ClN4O4S2/c19-16-6-5-15(29(25,26)23-7-9-27-10-8-23)11-17(16)21-18(28)22-20-12-13-1-3-14(24)4-2-13/h1-6,11-12,24H,7-10H2,(H2,21,22,28)/b20-12+
InChIKeyWCDHRCGVSVNCDS-UDWIEESQSA-N
XLogP2.39
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea (CID 135401253) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea is O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2)c1)N1CCOCC1.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is WCDHRCGVSVNCDS-UDWIEESQSA-N. The full InChI is InChI=1S/C18H19ClN4O4S2/c19-16-6-5-15(29(25,26)23-7-9-27-10-8-23)11-17(16)21-18(28)22-20-12-13-1-3-14(24)4-2-13/h1-6,11-12,24H,7-10H2,(H2,21,22,28)/b20-12+.
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 454.96 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135401253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).