1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea

C22H27FN4O3S2 — CID 24501806

IUPAC1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1F
InChIInChI=1S/C22H27FN4O3S2/c1-16-4-5-17(14-19(16)23)24-22(31)25-20-15-18(6-7-21(20)26-8-2-3-9-26)32(28,29)27-10-12-30-13-11-27/h4-7,14-15H,2-3,8-13H2,1H3,(H2,24,25,31)
InChIKeyHHCHBSDQYYLOCT-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.56
Rot. Bonds5

About 1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea

1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea (PubChem CID 24501806) has the molecular formula C22H27FN4O3S2 and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
PubChem CID24501806
Molecular FormulaC22H27FN4O3S2
Molecular Weight478.62 g/mol
Exact Mass478.15
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1F
InChIInChI=1S/C22H27FN4O3S2/c1-16-4-5-17(14-19(16)23)24-22(31)25-20-15-18(6-7-21(20)26-8-2-3-9-26)32(28,29)27-10-12-30-13-11-27/h4-7,14-15H,2-3,8-13H2,1H3,(H2,24,25,31)
InChIKeyHHCHBSDQYYLOCT-UHFFFAOYSA-N
XLogP3.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea (CID 24501806) is 1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea is Cc1ccc(NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea?
The InChIKey is HHCHBSDQYYLOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S2/c1-16-4-5-17(14-19(16)23)24-22(31)25-20-15-18(6-7-21(20)26-8-2-3-9-26)32(28,29)27-10-12-30-13-11-27/h4-7,14-15H,2-3,8-13H2,1H3,(H2,24,25,31).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea?
1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea has a molecular weight of 478.62 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea is sourced from PubChem (CID 24501806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).