1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

C22H27N5O7S2 — CID 136680662

IUPAC1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESO=S(=O)(c1ccc(N2CCOCC2)c(NC(=S)N/N=C\c2ccc(O)c(O)c2O)c1)N1CCOCC1
InChIInChI=1S/C22H27N5O7S2/c28-19-4-1-15(20(29)21(19)30)14-23-25-22(35)24-17-13-16(36(31,32)27-7-11-34-12-8-27)2-3-18(17)26-5-9-33-10-6-26/h1-4,13-14,28-30H,5-12H2,(H2,24,25,35)/b23-14-
InChIKeyDNBPCXNASNOZTO-UCQKPKSFSA-N
MW537.62 g/mol
LogP0.98
Rot. Bonds6

About 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 136680662) has the molecular formula C22H27N5O7S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID136680662
Molecular FormulaC22H27N5O7S2
Molecular Weight537.62 g/mol
Exact Mass537.14
IUPAC Name1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESO=S(=O)(c1ccc(N2CCOCC2)c(NC(=S)N/N=C\c2ccc(O)c(O)c2O)c1)N1CCOCC1
InChIInChI=1S/C22H27N5O7S2/c28-19-4-1-15(20(29)21(19)30)14-23-25-22(35)24-17-13-16(36(31,32)27-7-11-34-12-8-27)2-3-18(17)26-5-9-33-10-6-26/h1-4,13-14,28-30H,5-12H2,(H2,24,25,35)/b23-14-
InChIKeyDNBPCXNASNOZTO-UCQKPKSFSA-N
XLogP0.98
TPSA156.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
CID 3626659
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CID 6151312
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136879316
1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 4829989
1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 24501806
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)cyclopentanecarboxamide
CID 3938418
1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylidene]amino]thiourea
CID 6024365
1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea
CID 129379239
2-(4-chlorophenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 5129808
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)hexanamide
CID 26289530
3-(2-chlorophenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3529783
2-methylsulfanyl-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (CID 136680662) is 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is O=S(=O)(c1ccc(N2CCOCC2)c(NC(=S)N/N=C\c2ccc(O)c(O)c2O)c1)N1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is DNBPCXNASNOZTO-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H27N5O7S2/c28-19-4-1-15(20(29)21(19)30)14-23-25-22(35)24-17-13-16(36(31,32)27-7-11-34-12-8-27)2-3-18(17)26-5-9-33-10-6-26/h1-4,13-14,28-30H,5-12H2,(H2,24,25,35)/b23-14-.
What are the key properties of 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 537.62 g/mol, XLogP of 0.98, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 136680662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).