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1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole

C17H15BrN6O2S — CID 152532670

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole
SMILESN#Cc1ccc(N(Cc2ccc(N=S(N)(=O)O)c(Br)c2)n2ccnc2)cc1
InChIInChI=1S/C17H15BrN6O2S/c18-16-9-14(3-6-17(16)22-27(20,25)26)11-24(23-8-7-21-12-23)15-4-1-13(10-19)2-5-15/h1-9,12H,11H2,(H3,20,22,25,26)
InChIKeyYJVUBVSKKOWXIP-UHFFFAOYSA-N
MW447.32 g/mol
LogP3.43
Rot. Bonds5

About 1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole

1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole (PubChem CID 152532670) has the molecular formula C17H15BrN6O2S and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole.

Molecular Properties

Compound Name1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole
PubChem CID152532670
Molecular FormulaC17H15BrN6O2S
Molecular Weight447.32 g/mol
Exact Mass446.02
IUPAC Name1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole
SMILESN#Cc1ccc(N(Cc2ccc(N=S(N)(=O)O)c(Br)c2)n2ccnc2)cc1
InChIInChI=1S/C17H15BrN6O2S/c18-16-9-14(3-6-17(16)22-27(20,25)26)11-24(23-8-7-21-12-23)15-4-1-13(10-19)2-5-15/h1-9,12H,11H2,(H3,20,22,25,26)
InChIKeyYJVUBVSKKOWXIP-UHFFFAOYSA-N
XLogP3.43
TPSA120.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole?
The IUPAC name of 1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole (CID 152532670) is 1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole.
What is the SMILES notation for 1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole?
The canonical SMILES for 1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole is N#Cc1ccc(N(Cc2ccc(N=S(N)(=O)O)c(Br)c2)n2ccnc2)cc1.
What is the InChIKey of 1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole?
The InChIKey is YJVUBVSKKOWXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O2S/c18-16-9-14(3-6-17(16)22-27(20,25)26)11-24(23-8-7-21-12-23)15-4-1-13(10-19)2-5-15/h1-9,12H,11H2,(H3,20,22,25,26).
What are the key properties of 1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole?
1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole has a molecular weight of 447.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole is sourced from PubChem (CID 152532670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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