1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea

C21H22BrN5S — CID 25027788

IUPAC1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H22BrN5S/c1-14-4-2-3-5-19(14)25-21(28)24-17-8-10-27(11-9-17)20-18-12-16(22)7-6-15(18)13-23-26-20/h2-7,12-13,17H,8-11H2,1H3,(H2,24,25,28)
InChIKeyVSBLSXCRUWJXLH-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.66
Rot. Bonds3

About 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea (PubChem CID 25027788) has the molecular formula C21H22BrN5S and a molecular weight of 456.41 g/mol. Its IUPAC name is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea
PubChem CID25027788
Molecular FormulaC21H22BrN5S
Molecular Weight456.41 g/mol
Exact Mass455.08
IUPAC Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H22BrN5S/c1-14-4-2-3-5-19(14)25-21(28)24-17-8-10-27(11-9-17)20-18-12-16(22)7-6-15(18)13-23-26-20/h2-7,12-13,17H,8-11H2,1H3,(H2,24,25,28)
InChIKeyVSBLSXCRUWJXLH-UHFFFAOYSA-N
XLogP4.66
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.66
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-(2-methylphenyl)thiourea?
The IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea (CID 25027788) is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NC1CCN(c2nncc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea?
The InChIKey is VSBLSXCRUWJXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5S/c1-14-4-2-3-5-19(14)25-21(28)24-17-8-10-27(11-9-17)20-18-12-16(22)7-6-15(18)13-23-26-20/h2-7,12-13,17H,8-11H2,1H3,(H2,24,25,28).
What are the key properties of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea?
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea has a molecular weight of 456.41 g/mol, XLogP of 4.66, 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-(2-methylphenyl)thiourea is sourced from PubChem (CID 25027788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).