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

C18H19BrN2S — CID 24797650

IUPAC1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea
SMILESCCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C18H19BrN2S/c1-2-3-8-20-18(22)21-15-5-7-17-13(11-15)9-12-10-14(19)4-6-16(12)17/h4-7,10-11H,2-3,8-9H2,1H3,(H2,20,21,22)
InChIKeyQKPFRJFFGZIGEO-UHFFFAOYSA-N
MW375.34 g/mol
LogP5.11
Rot. Bonds4

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

1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea (PubChem CID 24797650) has the molecular formula C18H19BrN2S and a molecular weight of 375.34 g/mol. Its IUPAC name is 1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea.

Molecular Properties

Compound Name1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea
PubChem CID24797650
Molecular FormulaC18H19BrN2S
Molecular Weight375.34 g/mol
Exact Mass374.05
IUPAC Name1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea
SMILESCCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C18H19BrN2S/c1-2-3-8-20-18(22)21-15-5-7-17-13(11-15)9-12-10-14(19)4-6-16(12)17/h4-7,10-11H,2-3,8-9H2,1H3,(H2,20,21,22)
InChIKeyQKPFRJFFGZIGEO-UHFFFAOYSA-N
XLogP5.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.34
LogP ≤ 55.11
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-butylthiourea?
The IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea (CID 24797650) is 1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea.
What is the SMILES notation for 1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea?
The canonical SMILES for 1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea is CCCCNC(=S)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2.
What is the InChIKey of 1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea?
The InChIKey is QKPFRJFFGZIGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2S/c1-2-3-8-20-18(22)21-15-5-7-17-13(11-15)9-12-10-14(19)4-6-16(12)17/h4-7,10-11H,2-3,8-9H2,1H3,(H2,20,21,22).
What are the key properties of 1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea?
1-(7-bromo-9H-fluoren-2-yl)-3-butylthiourea has a molecular weight of 375.34 g/mol, XLogP of 5.11, 4 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-butylthiourea is sourced from PubChem (CID 24797650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).