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

C21H25BrN2S — CID 24797653

IUPAC1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea
SMILESCCCCCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C21H25BrN2S/c1-2-3-4-5-6-11-23-21(25)24-18-8-10-20-16(14-18)12-15-13-17(22)7-9-19(15)20/h7-10,13-14H,2-6,11-12H2,1H3,(H2,23,24,25)
InChIKeyWDDLNUMIBXMHJI-UHFFFAOYSA-N
MW417.42 g/mol
LogP6.28
Rot. Bonds7

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

1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea (PubChem CID 24797653) has the molecular formula C21H25BrN2S and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea.

Molecular Properties

Compound Name1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea
PubChem CID24797653
Molecular FormulaC21H25BrN2S
Molecular Weight417.42 g/mol
Exact Mass416.09
IUPAC Name1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea
SMILESCCCCCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C21H25BrN2S/c1-2-3-4-5-6-11-23-21(25)24-18-8-10-20-16(14-18)12-15-13-17(22)7-9-19(15)20/h7-10,13-14H,2-6,11-12H2,1H3,(H2,23,24,25)
InChIKeyWDDLNUMIBXMHJI-UHFFFAOYSA-N
XLogP6.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 56.28
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'}

Analyze 1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea?
The IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea (CID 24797653) is 1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea.
What is the SMILES notation for 1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea?
The canonical SMILES for 1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea is CCCCCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2.
What is the InChIKey of 1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea?
The InChIKey is WDDLNUMIBXMHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2S/c1-2-3-4-5-6-11-23-21(25)24-18-8-10-20-16(14-18)12-15-13-17(22)7-9-19(15)20/h7-10,13-14H,2-6,11-12H2,1H3,(H2,23,24,25).
What are the key properties of 1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea?
1-(7-bromo-9H-fluoren-2-yl)-3-heptylthiourea has a molecular weight of 417.42 g/mol, XLogP of 6.28, 7 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-heptylthiourea is sourced from PubChem (CID 24797653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).