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

C20H19BrClN5S — CID 25027568

IUPAC1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea
SMILESS=C(Nc1cccc(Cl)c1)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H19BrClN5S/c21-14-5-4-13-12-23-26-19(18(13)10-14)27-8-6-16(7-9-27)24-20(28)25-17-3-1-2-15(22)11-17/h1-5,10-12,16H,6-9H2,(H2,24,25,28)
InChIKeyNCUGDMCGFVWQPF-UHFFFAOYSA-N
MW476.83 g/mol
LogP5.00
Rot. Bonds3

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

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea (PubChem CID 25027568) has the molecular formula C20H19BrClN5S and a molecular weight of 476.83 g/mol. Its IUPAC name is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea
PubChem CID25027568
Molecular FormulaC20H19BrClN5S
Molecular Weight476.83 g/mol
Exact Mass475.02
IUPAC Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea
SMILESS=C(Nc1cccc(Cl)c1)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H19BrClN5S/c21-14-5-4-13-12-23-26-19(18(13)10-14)27-8-6-16(7-9-27)24-20(28)25-17-3-1-2-15(22)11-17/h1-5,10-12,16H,6-9H2,(H2,24,25,28)
InChIKeyNCUGDMCGFVWQPF-UHFFFAOYSA-N
XLogP5.00
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea (CID 25027568) is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea is S=C(Nc1cccc(Cl)c1)NC1CCN(c2nncc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea?
The InChIKey is NCUGDMCGFVWQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN5S/c21-14-5-4-13-12-23-26-19(18(13)10-14)27-8-6-16(7-9-27)24-20(28)25-17-3-1-2-15(22)11-17/h1-5,10-12,16H,6-9H2,(H2,24,25,28).
What are the key properties of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea?
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-chlorophenyl)thiourea has a molecular weight of 476.83 g/mol, XLogP of 5.00, 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-(3-chlorophenyl)thiourea is sourced from PubChem (CID 25027568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).