1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea

C20H14BrN3O2S — CID 118727541

IUPAC1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)Cc2cc(Br)ccc2-3)cc1
InChIInChI=1S/C20H14BrN3O2S/c21-14-1-7-18-12(10-14)9-13-11-16(4-8-19(13)18)23-20(27)22-15-2-5-17(6-3-15)24(25)26/h1-8,10-11H,9H2,(H2,22,23,27)
InChIKeyNGBUZVLBXRLQAY-UHFFFAOYSA-N
MW440.32 g/mol
LogP5.74
Rot. Bonds3

About 1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea

1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea (PubChem CID 118727541) has the molecular formula C20H14BrN3O2S and a molecular weight of 440.32 g/mol. Its IUPAC name is 1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea
PubChem CID118727541
Molecular FormulaC20H14BrN3O2S
Molecular Weight440.32 g/mol
Exact Mass439.00
IUPAC Name1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)Cc2cc(Br)ccc2-3)cc1
InChIInChI=1S/C20H14BrN3O2S/c21-14-1-7-18-12(10-14)9-13-11-16(4-8-19(13)18)23-20(27)22-15-2-5-17(6-3-15)24(25)26/h1-8,10-11H,9H2,(H2,22,23,27)
InChIKeyNGBUZVLBXRLQAY-UHFFFAOYSA-N
XLogP5.74
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(7-bromo-9H-fluoren-2-yl)thiourea
CID 18536940
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-benzyl-3-(7-bromo-9H-fluoren-2-yl)thiourea
CID 24797737
1-(7-Bromo-9H-fluoren-2-yl)-3-phenyl-thiourea
CID 24797815
1-(7-bromo-9H-fluoren-2-yl)-3-(1-naphthyl)thiourea
CID 24797818
1-(2,3-dihydro-1H-inden-5-yl)-3-(4-nitrophenyl)thiourea
CID 2956451
1-(7-Bromo-9H-fluoren-2-yl)-3-propyl-thiourea
CID 24797649
1-(7-Bromo-9H-fluoren-2-yl)-3-butyl-thiourea
CID 24797650
1-(7-Bromo-9H-fluoren-2-yl)-3-pentyl-thiourea
CID 24797651
1-(7-Bromo-9H-fluoren-2-yl)-3-hexyl-thiourea
CID 24797652
1-(7-Bromo-9H-fluoren-2-yl)-3-heptyl-thiourea
CID 24797653

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea (CID 118727541) is 1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)Cc2cc(Br)ccc2-3)cc1.
What is the InChIKey of 1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea?
The InChIKey is NGBUZVLBXRLQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O2S/c21-14-1-7-18-12(10-14)9-13-11-16(4-8-19(13)18)23-20(27)22-15-2-5-17(6-3-15)24(25)26/h1-8,10-11H,9H2,(H2,22,23,27).
What are the key properties of 1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea?
1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea has a molecular weight of 440.32 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-9H-fluoren-2-yl)-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 118727541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).