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

C21H17BrN2S — CID 24797737

IUPAC1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea
SMILESS=C(NCc1ccccc1)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C21H17BrN2S/c22-17-6-8-19-15(11-17)10-16-12-18(7-9-20(16)19)24-21(25)23-13-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H2,23,24,25)
InChIKeyVHJVQOZKGHCJGX-UHFFFAOYSA-N
MW409.35 g/mol
LogP5.51
Rot. Bonds3

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

1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea (PubChem CID 24797737) has the molecular formula C21H17BrN2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea
PubChem CID24797737
Molecular FormulaC21H17BrN2S
Molecular Weight409.35 g/mol
Exact Mass408.03
IUPAC Name1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea
SMILESS=C(NCc1ccccc1)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C21H17BrN2S/c22-17-6-8-19-15(11-17)10-16-12-18(7-9-20(16)19)24-21(25)23-13-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H2,23,24,25)
InChIKeyVHJVQOZKGHCJGX-UHFFFAOYSA-N
XLogP5.51
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.35
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(7-bromo-9H-fluoren-2-yl)thiourea
CID 18536940
[7-(propylamino)-9H-fluoren-2-yl]thiourea
CID 24797553
[7-(butylamino)-9H-fluoren-2-yl]thiourea
CID 24797554
[7-(dibenzylamino)-9H-fluoren-2-yl]thiourea
CID 49773455
[7-(benzylamino)-9H-fluoren-2-yl]thiourea
CID 49773456
1-[Bis(4-bromophenyl)methyl]-3-phenylthiourea
CID 11576518
7-bromo-N-methyl-N-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]-9H-fluoren-2-amine
CID 52915414
7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine
CID 52915418
1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea
CID 118727541
1-(7-Bromo-9H-fluoren-2-yl)-3-methyl-thiourea
CID 24797559
1-(7-Bromo-9H-fluoren-2-yl)-3-ethyl-thiourea
CID 24797648
1-(7-Bromo-9H-fluoren-2-yl)-3-phenyl-thiourea
CID 24797815

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea?
The IUPAC name of 1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea (CID 24797737) is 1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea is S=C(NCc1ccccc1)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2.
What is the InChIKey of 1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea?
The InChIKey is VHJVQOZKGHCJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2S/c22-17-6-8-19-15(11-17)10-16-12-18(7-9-20(16)19)24-21(25)23-13-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H2,23,24,25).
What are the key properties of 1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea?
1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea has a molecular weight of 409.35 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea is sourced from PubChem (CID 24797737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).