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

C20H19Br2N5S — CID 25027790

IUPAC1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea
SMILESS=C(Nc1cccc(Br)c1)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H19Br2N5S/c21-14-2-1-3-17(10-14)25-20(28)24-16-6-8-27(9-7-16)19-18-11-15(22)5-4-13(18)12-23-26-19/h1-5,10-12,16H,6-9H2,(H2,24,25,28)
InChIKeySZBHPYOJFVHCKC-UHFFFAOYSA-N
MW521.28 g/mol
LogP5.11
Rot. Bonds3

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

1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea (PubChem CID 25027790) has the molecular formula C20H19Br2N5S and a molecular weight of 521.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea
PubChem CID25027790
Molecular FormulaC20H19Br2N5S
Molecular Weight521.28 g/mol
Exact Mass518.97
IUPAC Name1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea
SMILESS=C(Nc1cccc(Br)c1)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H19Br2N5S/c21-14-2-1-3-17(10-14)25-20(28)24-16-6-8-27(9-7-16)19-18-11-15(22)5-4-13(18)12-23-26-19/h1-5,10-12,16H,6-9H2,(H2,24,25,28)
InChIKeySZBHPYOJFVHCKC-UHFFFAOYSA-N
XLogP5.11
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.28
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)phthalazin-1-amine
CID 5328021
(6-Bromo-phthalazin-1-yl)-(4-tert-butyl-phenyl)-amine
CID 22030046
6-bromo-N-phenylphthalazin-1-amine
CID 23537138
1-[1-(6-Bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea
CID 25027324
1-[1-(6-Bromophthalazin-1-yl)piperidin-4-yl]-3-(4-cyanophenyl)thiourea
CID 25027325
1-[1-(6-Bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea
CID 25027326
1-[1-(6-Bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea
CID 25027327
1-[1-(7-Bromophthalazin-1-yl)piperidin-4-yl]-3-phenylthiourea
CID 25027567
1-[1-(7-Bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea
CID 25027568
1-[1-(7-Bromophthalazin-1-yl)piperidin-4-yl]-3-(2-chlorophenyl)thiourea
CID 25027569
1-[1-(7-Bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methylphenyl)thiourea
CID 25027787
1-[1-(7-Bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylphenyl)thiourea
CID 25027788

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea (CID 25027790) is 1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea is S=C(Nc1cccc(Br)c1)NC1CCN(c2nncc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea?
The InChIKey is SZBHPYOJFVHCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2N5S/c21-14-2-1-3-17(10-14)25-20(28)24-16-6-8-27(9-7-16)19-18-11-15(22)5-4-13(18)12-23-26-19/h1-5,10-12,16H,6-9H2,(H2,24,25,28).
What are the key properties of 1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea?
1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea has a molecular weight of 521.28 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]thiourea is sourced from PubChem (CID 25027790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).