1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea

C15H19F5N2OS — CID 166520292

IUPAC1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea
SMILESCC(NC(=O)NC1CC2(CC2)C1)c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C15H19F5N2OS/c1-10(21-14(23)22-12-8-15(9-12)5-6-15)11-3-2-4-13(7-11)24(16,17,18,19)20/h2-4,7,10,12H,5-6,8-9H2,1H3,(H2,21,22,23)
InChIKeyTZWVGTFTPOAIMF-UHFFFAOYSA-N
MW370.39 g/mol
LogP5.65
Rot. Bonds4

About 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea

1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea (PubChem CID 166520292) has the molecular formula C15H19F5N2OS and a molecular weight of 370.39 g/mol. Its IUPAC name is 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea.

Molecular Properties

Compound Name1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea
PubChem CID166520292
Molecular FormulaC15H19F5N2OS
Molecular Weight370.39 g/mol
Exact Mass370.11
IUPAC Name1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea
SMILESCC(NC(=O)NC1CC2(CC2)C1)c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C15H19F5N2OS/c1-10(21-14(23)22-12-8-15(9-12)5-6-15)11-3-2-4-13(7-11)24(16,17,18,19)20/h2-4,7,10,12H,5-6,8-9H2,1H3,(H2,21,22,23)
InChIKeyTZWVGTFTPOAIMF-UHFFFAOYSA-N
XLogP5.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.39
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520359
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
1-cyclohexyl-3-[(1R)-1-phenylethyl]urea
CID 840473
1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050637
1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520249
1-cyclopentyl-3-[(1R)-1-naphthalen-2-ylethyl]urea
CID 29026952
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520285
1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea
CID 116658753
1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 166520313
3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 139022010
1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
CID 98793521
4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide
CID 166520343

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea?
The IUPAC name of 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea (CID 166520292) is 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea.
What is the SMILES notation for 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea?
The canonical SMILES for 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea is CC(NC(=O)NC1CC2(CC2)C1)c1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea?
The InChIKey is TZWVGTFTPOAIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5N2OS/c1-10(21-14(23)22-12-8-15(9-12)5-6-15)11-3-2-4-13(7-11)24(16,17,18,19)20/h2-4,7,10,12H,5-6,8-9H2,1H3,(H2,21,22,23).
What are the key properties of 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea?
1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea has a molecular weight of 370.39 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea is sourced from PubChem (CID 166520292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).