1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea

C20H23BrN2S — CID 24797652

IUPAC1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C20H23BrN2S/c1-2-3-4-5-10-22-20(24)23-17-7-9-19-15(13-17)11-14-12-16(21)6-8-18(14)19/h6-9,12-13H,2-5,10-11H2,1H3,(H2,22,23,24)
InChIKeyBWSRCWRACXSIGF-UHFFFAOYSA-N
MW403.39 g/mol
LogP5.89
Rot. Bonds6

About 1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea

1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea (PubChem CID 24797652) has the molecular formula C20H23BrN2S and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea.

Molecular Properties

Compound Name1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea
PubChem CID24797652
Molecular FormulaC20H23BrN2S
Molecular Weight403.39 g/mol
Exact Mass402.08
IUPAC Name1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C20H23BrN2S/c1-2-3-4-5-10-22-20(24)23-17-7-9-19-15(13-17)11-14-12-16(21)6-8-18(14)19/h6-9,12-13H,2-5,10-11H2,1H3,(H2,22,23,24)
InChIKeyBWSRCWRACXSIGF-UHFFFAOYSA-N
XLogP5.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea?
The IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea (CID 24797652) is 1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea.
What is the SMILES notation for 1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea?
The canonical SMILES for 1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea is CCCCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2.
What is the InChIKey of 1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea?
The InChIKey is BWSRCWRACXSIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2S/c1-2-3-4-5-10-22-20(24)23-17-7-9-19-15(13-17)11-14-12-16(21)6-8-18(14)19/h6-9,12-13H,2-5,10-11H2,1H3,(H2,22,23,24).
What are the key properties of 1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea?
1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea has a molecular weight of 403.39 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-9H-fluoren-2-yl)-3-hexylthiourea is sourced from PubChem (CID 24797652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).