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

C20H15BrN2S — CID 24797815

IUPAC1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C20H15BrN2S/c21-15-6-8-18-13(11-15)10-14-12-17(7-9-19(14)18)23-20(24)22-16-4-2-1-3-5-16/h1-9,11-12H,10H2,(H2,22,23,24)
InChIKeyUPUHMSJWHFOVMY-UHFFFAOYSA-N
MW395.33 g/mol
LogP5.83
Rot. Bonds2

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

1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea (PubChem CID 24797815) has the molecular formula C20H15BrN2S and a molecular weight of 395.33 g/mol. Its IUPAC name is 1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea
PubChem CID24797815
Molecular FormulaC20H15BrN2S
Molecular Weight395.33 g/mol
Exact Mass394.01
IUPAC Name1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C20H15BrN2S/c21-15-6-8-18-13(11-15)10-14-12-17(7-9-19(14)18)23-20(24)22-16-4-2-1-3-5-16/h1-9,11-12H,10H2,(H2,22,23,24)
InChIKeyUPUHMSJWHFOVMY-UHFFFAOYSA-N
XLogP5.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.33
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-phenylthiourea?
The IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea (CID 24797815) is 1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea is S=C(Nc1ccccc1)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2.
What is the InChIKey of 1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea?
The InChIKey is UPUHMSJWHFOVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2S/c21-15-6-8-18-13(11-15)10-14-12-17(7-9-19(14)18)23-20(24)22-16-4-2-1-3-5-16/h1-9,11-12H,10H2,(H2,22,23,24).
What are the key properties of 1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea?
1-(7-bromo-9H-fluoren-2-yl)-3-phenylthiourea has a molecular weight of 395.33 g/mol, XLogP of 5.83, 2 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-phenylthiourea is sourced from PubChem (CID 24797815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).