1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea

C21H22BrN5OS2 — CID 87694799

IUPAC1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea
SMILESCSc1ccccc1NC(=O)N(S)C1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H22BrN5OS2/c1-30-19-5-3-2-4-18(19)24-21(28)27(29)16-8-10-26(11-9-16)20-17-12-15(22)7-6-14(17)13-23-25-20/h2-7,12-13,16,29H,8-11H2,1H3,(H,24,28)
InChIKeyWUCSFESDBDHYIL-UHFFFAOYSA-N
MW504.48 g/mol
LogP5.46
Rot. Bonds4

About 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea (PubChem CID 87694799) has the molecular formula C21H22BrN5OS2 and a molecular weight of 504.48 g/mol. Its IUPAC name is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea
PubChem CID87694799
Molecular FormulaC21H22BrN5OS2
Molecular Weight504.48 g/mol
Exact Mass503.04
IUPAC Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea
SMILESCSc1ccccc1NC(=O)N(S)C1CCN(c2nncc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H22BrN5OS2/c1-30-19-5-3-2-4-18(19)24-21(28)27(29)16-8-10-26(11-9-16)20-17-12-15(22)7-6-14(17)13-23-25-20/h2-7,12-13,16,29H,8-11H2,1H3,(H,24,28)
InChIKeyWUCSFESDBDHYIL-UHFFFAOYSA-N
XLogP5.46
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', '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-phenyl-1-sulfanylurea
CID 87694830
1-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea
CID 87694942
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea
CID 25027566
1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea
CID 25030779
3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea
CID 87694851
1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea
CID 91435883
1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-sulfanylurea
CID 87695058
3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
CID 107642341
1-(1-phthalazin-1-ylpyrrolidin-3-yl)ethanol
CID 112627869
1-cyclopropyl-3-(2-methylsulfanylphenyl)-1-(pyridin-4-ylmethyl)urea
CID 86987117
3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid
CID 62216981

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea?
The IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea (CID 87694799) is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea.
What is the SMILES notation for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea?
The canonical SMILES for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea is CSc1ccccc1NC(=O)N(S)C1CCN(c2nncc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea?
The InChIKey is WUCSFESDBDHYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5OS2/c1-30-19-5-3-2-4-18(19)24-21(28)27(29)16-8-10-26(11-9-16)20-17-12-15(22)7-6-14(17)13-23-25-20/h2-7,12-13,16,29H,8-11H2,1H3,(H,24,28).
What are the key properties of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea?
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea has a molecular weight of 504.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea is sourced from PubChem (CID 87694799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).