1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea

C21H20BrClN4OS — CID 87695026

IUPAC1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea
SMILESO=C(NC1CCN(c2ccnc3cc(Cl)ccc23)CC1)N(S)c1cccc(Br)c1
InChIInChI=1S/C21H20BrClN4OS/c22-14-2-1-3-17(12-14)27(29)21(28)25-16-7-10-26(11-8-16)20-6-9-24-19-13-15(23)4-5-18(19)20/h1-6,9,12-13,16,29H,7-8,10-11H2,(H,25,28)
InChIKeyFFINVMAJNIBQOI-UHFFFAOYSA-N
MW491.84 g/mol
LogP5.68
Rot. Bonds3

About 1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea

1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea (PubChem CID 87695026) has the molecular formula C21H20BrClN4OS and a molecular weight of 491.84 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea
PubChem CID87695026
Molecular FormulaC21H20BrClN4OS
Molecular Weight491.84 g/mol
Exact Mass490.02
IUPAC Name1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea
SMILESO=C(NC1CCN(c2ccnc3cc(Cl)ccc23)CC1)N(S)c1cccc(Br)c1
InChIInChI=1S/C21H20BrClN4OS/c22-14-2-1-3-17(12-14)27(29)21(28)25-16-7-10-26(11-8-16)20-6-9-24-19-13-15(23)4-5-18(19)20/h1-6,9,12-13,16,29H,7-8,10-11H2,(H,25,28)
InChIKeyFFINVMAJNIBQOI-UHFFFAOYSA-N
XLogP5.68
TPSA48.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.84
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]acetamide
CID 49431104
3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea
CID 87694851
2,5-dichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide
CID 24830996
N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-methoxybenzamide
CID 24830372
2,5-dichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]thiophene-3-carboxamide
CID 24830997
N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-4-methylbenzamide;2,4,6-trichloro-N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]benzamide
CID 159324609
4-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-7-chloroquinoline
CID 2823722
1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)-1-sulfanylurea
CID 87694987
N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-5-nitrofuran-2-carboxamide
CID 24830844
4-(3-bromopyrrolidin-1-yl)-7-chloroquinoline
CID 80669691
1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione
CID 10748618
1-(7-chloroquinolin-4-yl)pyrrolidine-3,4-diol
CID 106673359

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea?
The IUPAC name of 1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea (CID 87695026) is 1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea?
The canonical SMILES for 1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea is O=C(NC1CCN(c2ccnc3cc(Cl)ccc23)CC1)N(S)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea?
The InChIKey is FFINVMAJNIBQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4OS/c22-14-2-1-3-17(12-14)27(29)21(28)25-16-7-10-26(11-8-16)20-6-9-24-19-13-15(23)4-5-18(19)20/h1-6,9,12-13,16,29H,7-8,10-11H2,(H,25,28).
What are the key properties of 1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea?
1-(3-bromophenyl)-3-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea has a molecular weight of 491.84 g/mol, XLogP of 5.68, 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-chloroquinolin-4-yl)piperidin-4-yl]-1-sulfanylurea is sourced from PubChem (CID 87695026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).