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

C21H22BrN5S2 — CID 25028006

IUPAC1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea
SMILESCSc1ccccc1NC(=S)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H22BrN5S2/c1-29-19-5-3-2-4-18(19)25-21(28)24-16-8-10-27(11-9-16)20-17-12-15(22)7-6-14(17)13-23-26-20/h2-7,12-13,16H,8-11H2,1H3,(H2,24,25,28)
InChIKeyOKUTVRKIUHJICA-UHFFFAOYSA-N
MW488.48 g/mol
LogP5.07
Rot. Bonds4

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

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea (PubChem CID 25028006) has the molecular formula C21H22BrN5S2 and a molecular weight of 488.48 g/mol. Its IUPAC name is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea
PubChem CID25028006
Molecular FormulaC21H22BrN5S2
Molecular Weight488.48 g/mol
Exact Mass487.05
IUPAC Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea
SMILESCSc1ccccc1NC(=S)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H22BrN5S2/c1-29-19-5-3-2-4-18(19)25-21(28)24-16-8-10-27(11-9-16)20-17-12-15(22)7-6-14(17)13-23-26-20/h2-7,12-13,16H,8-11H2,1H3,(H2,24,25,28)
InChIKeyOKUTVRKIUHJICA-UHFFFAOYSA-N
XLogP5.07
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea (CID 25028006) is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea is CSc1ccccc1NC(=S)NC1CCN(c2nncc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea?
The InChIKey is OKUTVRKIUHJICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5S2/c1-29-19-5-3-2-4-18(19)25-21(28)24-16-8-10-27(11-9-16)20-17-12-15(22)7-6-14(17)13-23-26-20/h2-7,12-13,16H,8-11H2,1H3,(H2,24,25,28).
What are the key properties of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea?
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea has a molecular weight of 488.48 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 25028006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).