1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea

C19H22F5N3O3S — CID 126667992

About 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea

1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea (PubChem CID 126667992) has the molecular formula C19H22F5N3O3S and a molecular weight of 467.46 g/mol. Its IUPAC name is 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
• PubChem CID: 126667992
• Molecular Formula: C19H22F5N3O3S
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.13
• IUPAC Name: 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
• SMILES: CN(CCO)c1ccc(S(F)(F)(F)(F)F)cc1NC(=O)N[C@@H]1Cc2ccccc2[C@@H]1O
• InChI: InChI=1S/C19H22F5N3O3S/c1-27(8-9-28)17-7-6-13(31(20,21,22,23)24)11-15(17)25-19(30)26-16-10-12-4-2-3-5-14(12)18(16)29/h2-7,11,16,18,28-29H,8-10H2,1H3,(H2,25,26,30)/t16-,18+/m1/s1
• InChIKey: WIZAEQZKHQMZKM-AEFFLSMTSA-N
• XLogP: 4.55
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?

The IUPAC name of 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea (CID 126667992) is 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea.

What is the SMILES notation for 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?

The canonical SMILES for 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea is CN(CCO)c1ccc(S(F)(F)(F)(F)F)cc1NC(=O)N[C@@H]1Cc2ccccc2[C@@H]1O.

What is the InChIKey of 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?

The InChIKey is WIZAEQZKHQMZKM-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H22F5N3O3S/c1-27(8-9-28)17-7-6-13(31(20,21,22,23)24)11-15(17)25-19(30)26-16-10-12-4-2-3-5-14(12)18(16)29/h2-7,11,16,18,28-29H,8-10H2,1H3,(H2,25,26,30)/t16-,18+/m1/s1.

What are the key properties of 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?

1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea has a molecular weight of 467.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea is sourced from PubChem (CID 126667992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).