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

C20H19Br2N5S — CID 25030779

IUPAC1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea
SMILESS=C(Nc1ccccc1Br)NC1CCN(c2nncc3cc(Br)ccc23)CC1
InChIInChI=1S/C20H19Br2N5S/c21-14-5-6-16-13(11-14)12-23-26-19(16)27-9-7-15(8-10-27)24-20(28)25-18-4-2-1-3-17(18)22/h1-6,11-12,15H,7-10H2,(H2,24,25,28)
InChIKeyOHVAUTXECXETAS-UHFFFAOYSA-N
MW521.28 g/mol
LogP5.11
Rot. Bonds3

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

1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea (PubChem CID 25030779) has the molecular formula C20H19Br2N5S and a molecular weight of 521.28 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea
PubChem CID25030779
Molecular FormulaC20H19Br2N5S
Molecular Weight521.28 g/mol
Exact Mass518.97
IUPAC Name1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea
SMILESS=C(Nc1ccccc1Br)NC1CCN(c2nncc3cc(Br)ccc23)CC1
InChIInChI=1S/C20H19Br2N5S/c21-14-5-6-16-13(11-14)12-23-26-19(16)27-9-7-15(8-10-27)24-20(28)25-18-4-2-1-3-17(18)22/h1-6,11-12,15H,7-10H2,(H2,24,25,28)
InChIKeyOHVAUTXECXETAS-UHFFFAOYSA-N
XLogP5.11
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.28
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea
CID 25028006
1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea
CID 91435883
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea
CID 25027566
1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea
CID 173144337
1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea
CID 87694830
3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea
CID 87694851
1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea
CID 25030086
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea
CID 87694799
1-(4-chloropiperidin-1-yl)phthalazine
CID 63388772
(1-phthalazin-1-ylpiperidin-4-yl)methanol;hydrochloride
CID 140971986
1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea
CID 86946136
1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989163

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea?
The IUPAC name of 1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea (CID 25030779) is 1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea?
The canonical SMILES for 1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea is S=C(Nc1ccccc1Br)NC1CCN(c2nncc3cc(Br)ccc23)CC1.
What is the InChIKey of 1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea?
The InChIKey is OHVAUTXECXETAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2N5S/c21-14-5-6-16-13(11-14)12-23-26-19(16)27-9-7-15(8-10-27)24-20(28)25-18-4-2-1-3-17(18)22/h1-6,11-12,15H,7-10H2,(H2,24,25,28).
What are the key properties of 1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea?
1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea has a molecular weight of 521.28 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea is sourced from PubChem (CID 25030779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).