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

C15H13BrN2OS — CID 87759691

IUPAC1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea
SMILESCNC(=O)N(S)c1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C15H13BrN2OS/c1-17-15(19)18(20)12-3-5-14-10(8-12)6-9-7-11(16)2-4-13(9)14/h2-5,7-8,20H,6H2,1H3,(H,17,19)
InChIKeyANHJLOAQPLFRID-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.01
Rot. Bonds1

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

1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea (PubChem CID 87759691) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea.

Molecular Properties

Compound Name1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea
PubChem CID87759691
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea
SMILESCNC(=O)N(S)c1ccc2c(c1)Cc1cc(Br)ccc1-2
InChIInChI=1S/C15H13BrN2OS/c1-17-15(19)18(20)12-3-5-14-10(8-12)6-9-7-11(16)2-4-13(9)14/h2-5,7-8,20H,6H2,1H3,(H,17,19)
InChIKeyANHJLOAQPLFRID-UHFFFAOYSA-N
XLogP4.01
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea?
The IUPAC name of 1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea (CID 87759691) is 1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea.
What is the SMILES notation for 1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea?
The canonical SMILES for 1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea is CNC(=O)N(S)c1ccc2c(c1)Cc1cc(Br)ccc1-2.
What is the InChIKey of 1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea?
The InChIKey is ANHJLOAQPLFRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-17-15(19)18(20)12-3-5-14-10(8-12)6-9-7-11(16)2-4-13(9)14/h2-5,7-8,20H,6H2,1H3,(H,17,19).
What are the key properties of 1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea?
1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea has a molecular weight of 349.25 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-9H-fluoren-2-yl)-3-methyl-1-sulfanylurea is sourced from PubChem (CID 87759691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).