1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea

C30H44F5N5O2S — CID 162559855

IUPAC1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
SMILESC/C=S(/CCc1c(C)cc(N(C)C(N)=O)cc1C)N1CCC2(CC1)N=C(CCC(F)(F)CCCCCC(F)(F)F)NC2=O
InChIInChI=1S/C30H44F5N5O2S/c1-5-43(18-10-24-21(2)19-23(20-22(24)3)39(4)27(36)42)40-16-14-28(15-17-40)26(41)37-25(38-28)9-13-29(31,32)11-7-6-8-12-30(33,34)35/h5,19-20H,6-18H2,1-4H3,(H2,36,42)(H,37,38,41)
InChIKeyYNWQIBUNLDADGJ-UHFFFAOYSA-N
MW633.77 g/mol
LogP6.66
Rot. Bonds13

About 1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea

1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (PubChem CID 162559855) has the molecular formula C30H44F5N5O2S and a molecular weight of 633.77 g/mol. Its IUPAC name is 1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea.

Molecular Properties

Compound Name1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
PubChem CID162559855
Molecular FormulaC30H44F5N5O2S
Molecular Weight633.77 g/mol
Exact Mass633.31
IUPAC Name1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
SMILESC/C=S(/CCc1c(C)cc(N(C)C(N)=O)cc1C)N1CCC2(CC1)N=C(CCC(F)(F)CCCCCC(F)(F)F)NC2=O
InChIInChI=1S/C30H44F5N5O2S/c1-5-43(18-10-24-21(2)19-23(20-22(24)3)39(4)27(36)42)40-16-14-28(15-17-40)26(41)37-25(38-28)9-13-29(31,32)11-7-6-8-12-30(33,34)35/h5,19-20H,6-18H2,1-4H3,(H2,36,42)(H,37,38,41)
InChIKeyYNWQIBUNLDADGJ-UHFFFAOYSA-N
XLogP6.66
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?
The IUPAC name of 1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (CID 162559855) is 1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea.
What is the SMILES notation for 1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?
The canonical SMILES for 1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea is C/C=S(/CCc1c(C)cc(N(C)C(N)=O)cc1C)N1CCC2(CC1)N=C(CCC(F)(F)CCCCCC(F)(F)F)NC2=O.
What is the InChIKey of 1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?
The InChIKey is YNWQIBUNLDADGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F5N5O2S/c1-5-43(18-10-24-21(2)19-23(20-22(24)3)39(4)27(36)42)40-16-14-28(15-17-40)26(41)37-25(38-28)9-13-29(31,32)11-7-6-8-12-30(33,34)35/h5,19-20H,6-18H2,1-4H3,(H2,36,42)(H,37,38,41).
What are the key properties of 1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?
1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea has a molecular weight of 633.77 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(Z)-ethylidene-[4-oxo-2-(3,3,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-λ4-sulfanyl]ethyl]-3,5-dimethylphenyl]-1-methylurea is sourced from PubChem (CID 162559855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).