1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea

C21H20BrClN4S — CID 25030086

IUPAC1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea
SMILESS=C(Nc1ccccc1Br)NC1CCN(c2ccnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H20BrClN4S/c22-17-3-1-2-4-19(17)26-21(28)25-15-8-11-27(12-9-15)20-7-10-24-18-6-5-14(23)13-16(18)20/h1-7,10,13,15H,8-9,11-12H2,(H2,25,26,28)
InChIKeyQLMBQSYILTUXLO-UHFFFAOYSA-N
MW475.84 g/mol
LogP5.61
Rot. Bonds3

About 1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea

1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea (PubChem CID 25030086) has the molecular formula C21H20BrClN4S and a molecular weight of 475.84 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea
PubChem CID25030086
Molecular FormulaC21H20BrClN4S
Molecular Weight475.84 g/mol
Exact Mass474.03
IUPAC Name1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea
SMILESS=C(Nc1ccccc1Br)NC1CCN(c2ccnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H20BrClN4S/c22-17-3-1-2-4-19(17)26-21(28)25-15-8-11-27(12-9-15)20-7-10-24-18-6-5-14(23)13-16(18)20/h1-7,10,13,15H,8-9,11-12H2,(H2,25,26,28)
InChIKeyQLMBQSYILTUXLO-UHFFFAOYSA-N
XLogP5.61
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.84
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea?
The IUPAC name of 1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea (CID 25030086) is 1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea?
The canonical SMILES for 1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea is S=C(Nc1ccccc1Br)NC1CCN(c2ccnc3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea?
The InChIKey is QLMBQSYILTUXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4S/c22-17-3-1-2-4-19(17)26-21(28)25-15-8-11-27(12-9-15)20-7-10-24-18-6-5-14(23)13-16(18)20/h1-7,10,13,15H,8-9,11-12H2,(H2,25,26,28).
What are the key properties of 1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea?
1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea has a molecular weight of 475.84 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea is sourced from PubChem (CID 25030086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).