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

C19H21BrN2S — CID 24797651

IUPAC1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea
SMILESCCCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C19H21BrN2S/c1-2-3-4-9-21-19(23)22-16-6-8-18-14(12-16)10-13-11-15(20)5-7-17(13)18/h5-8,11-12H,2-4,9-10H2,1H3,(H2,21,22,23)
InChIKeyHUWNKGQXCLYYOP-UHFFFAOYSA-N
MW389.36 g/mol
LogP5.50
Rot. Bonds5

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

1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea (PubChem CID 24797651) has the molecular formula C19H21BrN2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea.

Molecular Properties

Compound Name1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea
PubChem CID24797651
Molecular FormulaC19H21BrN2S
Molecular Weight389.36 g/mol
Exact Mass388.06
IUPAC Name1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea
SMILESCCCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C19H21BrN2S/c1-2-3-4-9-21-19(23)22-16-6-8-18-14(12-16)10-13-11-15(20)5-7-17(13)18/h5-8,11-12H,2-4,9-10H2,1H3,(H2,21,22,23)
InChIKeyHUWNKGQXCLYYOP-UHFFFAOYSA-N
XLogP5.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.36
LogP ≤ 55.50
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-pentylthiourea?
The IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea (CID 24797651) is 1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea.
What is the SMILES notation for 1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea?
The canonical SMILES for 1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea is CCCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2.
What is the InChIKey of 1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea?
The InChIKey is HUWNKGQXCLYYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2S/c1-2-3-4-9-21-19(23)22-16-6-8-18-14(12-16)10-13-11-15(20)5-7-17(13)18/h5-8,11-12H,2-4,9-10H2,1H3,(H2,21,22,23).
What are the key properties of 1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea?
1-(7-bromo-9H-fluoren-2-yl)-3-pentylthiourea has a molecular weight of 389.36 g/mol, XLogP of 5.50, 5 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-pentylthiourea is sourced from PubChem (CID 24797651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).