1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea

C21H19BrN6S — CID 25027324

IUPAC1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea
SMILESN#Cc1cccc(NC(=S)NC2CCN(c3nncc4cc(Br)ccc34)CC2)c1
InChIInChI=1S/C21H19BrN6S/c22-16-4-5-19-15(11-16)13-24-27-20(19)28-8-6-17(7-9-28)25-21(29)26-18-3-1-2-14(10-18)12-23/h1-5,10-11,13,17H,6-9H2,(H2,25,26,29)
InChIKeyVNOUPWRGQSRQIE-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.22
Rot. Bonds3

About 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea

1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea (PubChem CID 25027324) has the molecular formula C21H19BrN6S and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea
PubChem CID25027324
Molecular FormulaC21H19BrN6S
Molecular Weight467.40 g/mol
Exact Mass466.06
IUPAC Name1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea
SMILESN#Cc1cccc(NC(=S)NC2CCN(c3nncc4cc(Br)ccc34)CC2)c1
InChIInChI=1S/C21H19BrN6S/c22-16-4-5-19-15(11-16)13-24-27-20(19)28-8-6-17(7-9-28)25-21(29)26-18-3-1-2-14(10-18)12-23/h1-5,10-11,13,17H,6-9H2,(H2,25,26,29)
InChIKeyVNOUPWRGQSRQIE-UHFFFAOYSA-N
XLogP4.22
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea?
The IUPAC name of 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea (CID 25027324) is 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea.
What is the SMILES notation for 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea?
The canonical SMILES for 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea is N#Cc1cccc(NC(=S)NC2CCN(c3nncc4cc(Br)ccc34)CC2)c1.
What is the InChIKey of 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea?
The InChIKey is VNOUPWRGQSRQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6S/c22-16-4-5-19-15(11-16)13-24-27-20(19)28-8-6-17(7-9-28)25-21(29)26-18-3-1-2-14(10-18)12-23/h1-5,10-11,13,17H,6-9H2,(H2,25,26,29).
What are the key properties of 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea?
1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea has a molecular weight of 467.40 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-(3-cyanophenyl)thiourea is sourced from PubChem (CID 25027324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).