1,3-bis(9H-fluoren-2-yl)thiourea

C27H20N2S — CID 3246089

IUPAC1,3-bis(9H-fluoren-2-yl)thiourea
SMILESS=C(Nc1ccc2c(c1)Cc1ccccc1-2)Nc1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C27H20N2S/c30-27(28-21-9-11-25-19(15-21)13-17-5-1-3-7-23(17)25)29-22-10-12-26-20(16-22)14-18-6-2-4-8-24(18)26/h1-12,15-16H,13-14H2,(H2,28,29,30)
InChIKeyOXZQLIONCTZVIC-UHFFFAOYSA-N
MW404.54 g/mol
LogP6.64
Rot. Bonds2

About 1,3-bis(9H-fluoren-2-yl)thiourea

1,3-bis(9H-fluoren-2-yl)thiourea (PubChem CID 3246089) has the molecular formula C27H20N2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1,3-bis(9H-fluoren-2-yl)thiourea.

Molecular Properties

Compound Name1,3-bis(9H-fluoren-2-yl)thiourea
PubChem CID3246089
Molecular FormulaC27H20N2S
Molecular Weight404.54 g/mol
Exact Mass404.13
IUPAC Name1,3-bis(9H-fluoren-2-yl)thiourea
SMILESS=C(Nc1ccc2c(c1)Cc1ccccc1-2)Nc1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C27H20N2S/c30-27(28-21-9-11-25-19(15-21)13-17-5-1-3-7-23(17)25)29-22-10-12-26-20(16-22)14-18-6-2-4-8-24(18)26/h1-12,15-16H,13-14H2,(H2,28,29,30)
InChIKeyOXZQLIONCTZVIC-UHFFFAOYSA-N
XLogP6.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 56.64
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 1,3-bis(9H-fluoren-2-yl)thiourea?
The IUPAC name of 1,3-bis(9H-fluoren-2-yl)thiourea (CID 3246089) is 1,3-bis(9H-fluoren-2-yl)thiourea.
What is the SMILES notation for 1,3-bis(9H-fluoren-2-yl)thiourea?
The canonical SMILES for 1,3-bis(9H-fluoren-2-yl)thiourea is S=C(Nc1ccc2c(c1)Cc1ccccc1-2)Nc1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of 1,3-bis(9H-fluoren-2-yl)thiourea?
The InChIKey is OXZQLIONCTZVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2S/c30-27(28-21-9-11-25-19(15-21)13-17-5-1-3-7-23(17)25)29-22-10-12-26-20(16-22)14-18-6-2-4-8-24(18)26/h1-12,15-16H,13-14H2,(H2,28,29,30).
What are the key properties of 1,3-bis(9H-fluoren-2-yl)thiourea?
1,3-bis(9H-fluoren-2-yl)thiourea has a molecular weight of 404.54 g/mol, XLogP of 6.64, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(9H-fluoren-2-yl)thiourea is sourced from PubChem (CID 3246089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).