1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea

C16H21F5N2OS — CID 166520359

IUPAC1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
SMILESCC(NC(=O)NC1CC2(CCC2)C1)c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C16H21F5N2OS/c1-11(12-4-2-5-14(8-12)25(17,18,19,20)21)22-15(24)23-13-9-16(10-13)6-3-7-16/h2,4-5,8,11,13H,3,6-7,9-10H2,1H3,(H2,22,23,24)
InChIKeyZMNHCSJBRUYOJE-UHFFFAOYSA-N
MW384.41 g/mol
LogP6.04
Rot. Bonds4

About 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea

1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea (PubChem CID 166520359) has the molecular formula C16H21F5N2OS and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea.

Molecular Properties

Compound Name1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
PubChem CID166520359
Molecular FormulaC16H21F5N2OS
Molecular Weight384.41 g/mol
Exact Mass384.13
IUPAC Name1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
SMILESCC(NC(=O)NC1CC2(CCC2)C1)c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C16H21F5N2OS/c1-11(12-4-2-5-14(8-12)25(17,18,19,20)21)22-15(24)23-13-9-16(10-13)6-3-7-16/h2,4-5,8,11,13H,3,6-7,9-10H2,1H3,(H2,22,23,24)
InChIKeyZMNHCSJBRUYOJE-UHFFFAOYSA-N
XLogP6.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.41
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea
CID 166520292
1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520249
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520285
1-cyclohexyl-3-[(1R)-1-phenylethyl]urea
CID 840473
1-(4-hydroxycyclohexyl)-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050637
4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide
CID 166520343
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
1-cyclopentyl-3-[(1R)-1-naphthalen-2-ylethyl]urea
CID 29026952
1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520346
1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea
CID 116658753
1-cyclopentyl-3-[1-(4-methylphenyl)ethyl]urea
CID 47322191
1-cyclopentyl-3-[(1R)-1-(4-methylsulfanylphenyl)ethyl]urea
CID 38268942

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The IUPAC name of 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea (CID 166520359) is 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea.
What is the SMILES notation for 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The canonical SMILES for 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea is CC(NC(=O)NC1CC2(CCC2)C1)c1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
The InChIKey is ZMNHCSJBRUYOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5N2OS/c1-11(12-4-2-5-14(8-12)25(17,18,19,20)21)22-15(24)23-13-9-16(10-13)6-3-7-16/h2,4-5,8,11,13H,3,6-7,9-10H2,1H3,(H2,22,23,24).
What are the key properties of 1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea?
1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea has a molecular weight of 384.41 g/mol, XLogP of 6.04, 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[3.3]heptan-2-ylurea is sourced from PubChem (CID 166520359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).