3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea

C20H19BrClN5OS — CID 87694851

IUPAC3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea
SMILESO=C(NC1CCN(c2nncc3cc(Br)ccc23)CC1)N(S)c1cccc(Cl)c1
InChIInChI=1S/C20H19BrClN5OS/c21-14-4-5-18-13(10-14)12-23-25-19(18)26-8-6-16(7-9-26)24-20(28)27(29)17-3-1-2-15(22)11-17/h1-5,10-12,16,29H,6-9H2,(H,24,28)
InChIKeyGPUPLQNTXFUZHV-UHFFFAOYSA-N
MW492.83 g/mol
LogP5.08
Rot. Bonds3

About 3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea

3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea (PubChem CID 87694851) has the molecular formula C20H19BrClN5OS and a molecular weight of 492.83 g/mol. Its IUPAC name is 3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea.

Molecular Properties

Compound Name3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea
PubChem CID87694851
Molecular FormulaC20H19BrClN5OS
Molecular Weight492.83 g/mol
Exact Mass491.02
IUPAC Name3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea
SMILESO=C(NC1CCN(c2nncc3cc(Br)ccc23)CC1)N(S)c1cccc(Cl)c1
InChIInChI=1S/C20H19BrClN5OS/c21-14-4-5-18-13(10-14)12-23-25-19(18)26-8-6-16(7-9-26)24-20(28)27(29)17-3-1-2-15(22)11-17/h1-5,10-12,16,29H,6-9H2,(H,24,28)
InChIKeyGPUPLQNTXFUZHV-UHFFFAOYSA-N
XLogP5.08
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.83
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea?
The IUPAC name of 3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea (CID 87694851) is 3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea.
What is the SMILES notation for 3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea?
The canonical SMILES for 3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea is O=C(NC1CCN(c2nncc3cc(Br)ccc23)CC1)N(S)c1cccc(Cl)c1.
What is the InChIKey of 3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea?
The InChIKey is GPUPLQNTXFUZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN5OS/c21-14-4-5-18-13(10-14)12-23-25-19(18)26-8-6-16(7-9-26)24-20(28)27(29)17-3-1-2-15(22)11-17/h1-5,10-12,16,29H,6-9H2,(H,24,28).
What are the key properties of 3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea?
3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea has a molecular weight of 492.83 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea is sourced from PubChem (CID 87694851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).