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

C20H18BrCl2N5S — CID 25028007

IUPAC1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea
SMILESS=C(Nc1cccc(Cl)c1Cl)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H18BrCl2N5S/c21-13-5-4-12-11-24-27-19(15(12)10-13)28-8-6-14(7-9-28)25-20(29)26-17-3-1-2-16(22)18(17)23/h1-5,10-11,14H,6-9H2,(H2,25,26,29)
InChIKeyJEWZLSGCHHRIOG-UHFFFAOYSA-N
MW511.28 g/mol
LogP5.65
Rot. Bonds3

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

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea (PubChem CID 25028007) has the molecular formula C20H18BrCl2N5S and a molecular weight of 511.28 g/mol. Its IUPAC name is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea
PubChem CID25028007
Molecular FormulaC20H18BrCl2N5S
Molecular Weight511.28 g/mol
Exact Mass508.98
IUPAC Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea
SMILESS=C(Nc1cccc(Cl)c1Cl)NC1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H18BrCl2N5S/c21-13-5-4-12-11-24-27-19(15(12)10-13)28-8-6-14(7-9-28)25-20(29)26-17-3-1-2-16(22)18(17)23/h1-5,10-11,14H,6-9H2,(H2,25,26,29)
InChIKeyJEWZLSGCHHRIOG-UHFFFAOYSA-N
XLogP5.65
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.28
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dichlorophenyl)thiourea?
The IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea (CID 25028007) is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea?
The canonical SMILES for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea is S=C(Nc1cccc(Cl)c1Cl)NC1CCN(c2nncc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea?
The InChIKey is JEWZLSGCHHRIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2N5S/c21-13-5-4-12-11-24-27-19(15(12)10-13)28-8-6-14(7-9-28)25-20(29)26-17-3-1-2-16(22)18(17)23/h1-5,10-11,14H,6-9H2,(H2,25,26,29).
What are the key properties of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea?
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2,3-dichlorophenyl)thiourea has a molecular weight of 511.28 g/mol, XLogP of 5.65, 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-(2,3-dichlorophenyl)thiourea is sourced from PubChem (CID 25028007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).