1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea

C20H20BrN5S — CID 25027567

IUPAC1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H20BrN5S/c21-15-7-6-14-13-22-25-19(18(14)12-15)26-10-8-17(9-11-26)24-20(27)23-16-4-2-1-3-5-16/h1-7,12-13,17H,8-11H2,(H2,23,24,27)
InChIKeyIGUOXIZOFDGLDL-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.35
Rot. Bonds3

About 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea (PubChem CID 25027567) has the molecular formula C20H20BrN5S and a molecular weight of 442.39 g/mol. Its IUPAC name is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea
PubChem CID25027567
Molecular FormulaC20H20BrN5S
Molecular Weight442.39 g/mol
Exact Mass441.06
IUPAC Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H20BrN5S/c21-15-7-6-14-13-22-25-19(18(14)12-15)26-10-8-17(9-11-26)24-20(27)23-16-4-2-1-3-5-16/h1-7,12-13,17H,8-11H2,(H2,23,24,27)
InChIKeyIGUOXIZOFDGLDL-UHFFFAOYSA-N
XLogP4.35
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea?
The IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea (CID 25027567) is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea?
The canonical SMILES for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea is S=C(Nc1ccccc1)NC1CCN(c2nncc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea?
The InChIKey is IGUOXIZOFDGLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5S/c21-15-7-6-14-13-22-25-19(18(14)12-15)26-10-8-17(9-11-26)24-20(27)23-16-4-2-1-3-5-16/h1-7,12-13,17H,8-11H2,(H2,23,24,27).
What are the key properties of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea?
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea has a molecular weight of 442.39 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea is sourced from PubChem (CID 25027567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).