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

C20H20BrN5OS — CID 87694830

IUPAC1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea
SMILESO=C(Nc1ccccc1)N(S)C1CCN(c2nncc3cc(Br)ccc23)CC1
InChIInChI=1S/C20H20BrN5OS/c21-15-6-7-18-14(12-15)13-22-24-19(18)25-10-8-17(9-11-25)26(28)20(27)23-16-4-2-1-3-5-16/h1-7,12-13,17,28H,8-11H2,(H,23,27)
InChIKeyAQNIGNCCAFVVBU-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.74
Rot. Bonds3

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

1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea (PubChem CID 87694830) has the molecular formula C20H20BrN5OS and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea.

Molecular Properties

Compound Name1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea
PubChem CID87694830
Molecular FormulaC20H20BrN5OS
Molecular Weight458.39 g/mol
Exact Mass457.06
IUPAC Name1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea
SMILESO=C(Nc1ccccc1)N(S)C1CCN(c2nncc3cc(Br)ccc23)CC1
InChIInChI=1S/C20H20BrN5OS/c21-15-6-7-18-14(12-15)13-22-24-19(18)25-10-8-17(9-11-25)26(28)20(27)23-16-4-2-1-3-5-16/h1-7,12-13,17,28H,8-11H2,(H,23,27)
InChIKeyAQNIGNCCAFVVBU-UHFFFAOYSA-N
XLogP4.74
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 44396013
CID 44396013
CID 44395921
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CID 44395996
CID 44395996
CID 22030046
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CID 23537138
CID 23537138
CID 25027324
CID 25027324
CID 25027325
CID 25027325
CID 25027326
CID 25027326
CID 25027567
CID 25027567
CID 25027568
CID 25027568
CID 25027569
CID 25027569
CID 25027787
CID 25027787

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea?
The IUPAC name of 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea (CID 87694830) is 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea.
What is the SMILES notation for 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea?
The canonical SMILES for 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea is O=C(Nc1ccccc1)N(S)C1CCN(c2nncc3cc(Br)ccc23)CC1.
What is the InChIKey of 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea?
The InChIKey is AQNIGNCCAFVVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5OS/c21-15-6-7-18-14(12-15)13-22-24-19(18)25-10-8-17(9-11-25)26(28)20(27)23-16-4-2-1-3-5-16/h1-7,12-13,17,28H,8-11H2,(H,23,27).
What are the key properties of 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea?
1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea has a molecular weight of 458.39 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea is sourced from PubChem (CID 87694830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).