1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C22H28N4O6S3 — CID 5135209

IUPAC1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H28N4O6S3/c1-17-2-3-19(16-21(17)35(29,30)26-10-14-32-15-11-26)24-22(33)23-18-4-6-20(7-5-18)34(27,28)25-8-12-31-13-9-25/h2-7,16H,8-15H2,1H3,(H2,23,24,33)
InChIKeyWHGSAADJYHMTSQ-UHFFFAOYSA-N
MW540.69 g/mol
LogP1.85
Rot. Bonds6

About 1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 5135209) has the molecular formula C22H28N4O6S3 and a molecular weight of 540.69 g/mol. Its IUPAC name is 1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID5135209
Molecular FormulaC22H28N4O6S3
Molecular Weight540.69 g/mol
Exact Mass540.12
IUPAC Name1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H28N4O6S3/c1-17-2-3-19(16-21(17)35(29,30)26-10-14-32-15-11-26)24-22(33)23-18-4-6-20(7-5-18)34(27,28)25-8-12-31-13-9-25/h2-7,16H,8-15H2,1H3,(H2,23,24,33)
InChIKeyWHGSAADJYHMTSQ-UHFFFAOYSA-N
XLogP1.85
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 5135209) is 1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is WHGSAADJYHMTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S3/c1-17-2-3-19(16-21(17)35(29,30)26-10-14-32-15-11-26)24-22(33)23-18-4-6-20(7-5-18)34(27,28)25-8-12-31-13-9-25/h2-7,16H,8-15H2,1H3,(H2,23,24,33).
What are the key properties of 1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 540.69 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 5135209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).