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

C22H25Cl2N5O4S2 — CID 3626659

IUPAC1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(N2CCOCC2)c(NC(=S)NN=Cc2ccc(Cl)cc2Cl)c1)N1CCOCC1
InChIInChI=1S/C22H25Cl2N5O4S2/c23-17-2-1-16(19(24)13-17)15-25-27-22(34)26-20-14-18(35(30,31)29-7-11-33-12-8-29)3-4-21(20)28-5-9-32-10-6-28/h1-4,13-15H,5-12H2,(H2,26,27,34)
InChIKeyWHAPQOCYEPBEBC-UHFFFAOYSA-N
MW558.51 g/mol
LogP3.17
Rot. Bonds6

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

1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 3626659) has the molecular formula C22H25Cl2N5O4S2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID3626659
Molecular FormulaC22H25Cl2N5O4S2
Molecular Weight558.51 g/mol
Exact Mass557.07
IUPAC Name1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(N2CCOCC2)c(NC(=S)NN=Cc2ccc(Cl)cc2Cl)c1)N1CCOCC1
InChIInChI=1S/C22H25Cl2N5O4S2/c23-17-2-1-16(19(24)13-17)15-25-27-22(34)26-20-14-18(35(30,31)29-7-11-33-12-8-29)3-4-21(20)28-5-9-32-10-6-28/h1-4,13-15H,5-12H2,(H2,26,27,34)
InChIKeyWHAPQOCYEPBEBC-UHFFFAOYSA-N
XLogP3.17
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 136680662
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CID 6151312
2-(4-chlorophenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 5129808
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136879316
3-(2-chlorophenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3529783
1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 24501806
1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 4829989
2-chloro-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 5092221
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-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea
CID 129379239
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
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)hexanamide
CID 26289530

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea (CID 3626659) is 1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(N2CCOCC2)c(NC(=S)NN=Cc2ccc(Cl)cc2Cl)c1)N1CCOCC1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is WHAPQOCYEPBEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O4S2/c23-17-2-1-16(19(24)13-17)15-25-27-22(34)26-20-14-18(35(30,31)29-7-11-33-12-8-29)3-4-21(20)28-5-9-32-10-6-28/h1-4,13-15H,5-12H2,(H2,26,27,34).
What are the key properties of 1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 558.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 3626659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).