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

C24H31N5O6S2 — CID 135521629

IUPAC1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCCOc1cccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1O
InChIInChI=1S/C24H31N5O6S2/c1-2-35-22-5-3-4-18(23(22)30)17-25-27-24(36)26-20-16-19(37(31,32)29-10-14-34-15-11-29)6-7-21(20)28-8-12-33-13-9-28/h3-7,16-17,30H,2,8-15H2,1H3,(H2,26,27,36)/b25-17+
InChIKeyPAIAYOMMHNDUDO-KOEQRZSOSA-N
MW549.68 g/mol
LogP1.97
Rot. Bonds8

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

1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 135521629) has the molecular formula C24H31N5O6S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID135521629
Molecular FormulaC24H31N5O6S2
Molecular Weight549.68 g/mol
Exact Mass549.17
IUPAC Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCCOc1cccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1O
InChIInChI=1S/C24H31N5O6S2/c1-2-35-22-5-3-4-18(23(22)30)17-25-27-24(36)26-20-16-19(37(31,32)29-10-14-34-15-11-29)6-7-21(20)28-8-12-33-13-9-28/h3-7,16-17,30H,2,8-15H2,1H3,(H2,26,27,36)/b25-17+
InChIKeyPAIAYOMMHNDUDO-KOEQRZSOSA-N
XLogP1.97
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea (CID 135521629) is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea is CCOc1cccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1O.
What is the InChIKey of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is PAIAYOMMHNDUDO-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H31N5O6S2/c1-2-35-22-5-3-4-18(23(22)30)17-25-27-24(36)26-20-16-19(37(31,32)29-10-14-34-15-11-29)6-7-21(20)28-8-12-33-13-9-28/h3-7,16-17,30H,2,8-15H2,1H3,(H2,26,27,36)/b25-17+.
What are the key properties of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 549.68 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 135521629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).