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

C14H16BrN5OS — CID 91435883

IUPAC1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea
SMILESO=C(NS)NC1CCN(c2nncc3cc(Br)ccc23)CC1
InChIInChI=1S/C14H16BrN5OS/c15-10-1-2-12-9(7-10)8-16-18-13(12)20-5-3-11(4-6-20)17-14(21)19-22/h1-2,7-8,11,22H,3-6H2,(H2,17,19,21)
InChIKeyFQPXJCNUPXEAJO-UHFFFAOYSA-N
MW382.29 g/mol
LogP2.51
Rot. Bonds2

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

1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea (PubChem CID 91435883) has the molecular formula C14H16BrN5OS and a molecular weight of 382.29 g/mol. Its IUPAC name is 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea.

Molecular Properties

Compound Name1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea
PubChem CID91435883
Molecular FormulaC14H16BrN5OS
Molecular Weight382.29 g/mol
Exact Mass381.03
IUPAC Name1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea
SMILESO=C(NS)NC1CCN(c2nncc3cc(Br)ccc23)CC1
InChIInChI=1S/C14H16BrN5OS/c15-10-1-2-12-9(7-10)8-16-18-13(12)20-5-3-11(4-6-20)17-14(21)19-22/h1-2,7-8,11,22H,3-6H2,(H2,17,19,21)
InChIKeyFQPXJCNUPXEAJO-UHFFFAOYSA-N
XLogP2.51
TPSA70.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea
CID 87694851
1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea
CID 25030779
1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea
CID 87694830
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea
CID 25027566
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea
CID 25028006
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea
CID 87694799
1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea
CID 86946136
1-(4-chloropiperidin-1-yl)phthalazine
CID 63388772
1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine
CID 20569911
N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 87610744
3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid
CID 62216981
(1-phthalazin-1-ylpiperidin-4-yl)methanol;hydrochloride
CID 140971986

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea?
The IUPAC name of 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea (CID 91435883) is 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea.
What is the SMILES notation for 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea?
The canonical SMILES for 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea is O=C(NS)NC1CCN(c2nncc3cc(Br)ccc23)CC1.
What is the InChIKey of 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea?
The InChIKey is FQPXJCNUPXEAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5OS/c15-10-1-2-12-9(7-10)8-16-18-13(12)20-5-3-11(4-6-20)17-14(21)19-22/h1-2,7-8,11,22H,3-6H2,(H2,17,19,21).
What are the key properties of 1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea?
1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea has a molecular weight of 382.29 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 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-sulfanylurea is sourced from PubChem (CID 91435883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).