[2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine

C11H12BrN3S — CID 107280501

IUPAC[2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine
SMILESCn1ccnc1Sc1ccc(CN)c(Br)c1
InChIInChI=1S/C11H12BrN3S/c1-15-5-4-14-11(15)16-9-3-2-8(7-13)10(12)6-9/h2-6H,7,13H2,1H3
InChIKeyNMXBUYIBGAHOLM-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.79
Rot. Bonds3

About [2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine

[2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine (PubChem CID 107280501) has the molecular formula C11H12BrN3S and a molecular weight of 298.21 g/mol. Its IUPAC name is [2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine
PubChem CID107280501
Molecular FormulaC11H12BrN3S
Molecular Weight298.21 g/mol
Exact Mass296.99
IUPAC Name[2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine
SMILESCn1ccnc1Sc1ccc(CN)c(Br)c1
InChIInChI=1S/C11H12BrN3S/c1-15-5-4-14-11(15)16-9-3-2-8(7-13)10(12)6-9/h2-6H,7,13H2,1H3
InChIKeyNMXBUYIBGAHOLM-UHFFFAOYSA-N
XLogP2.79
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline
CID 43436429
[5-methyl-2-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine
CID 107931425
[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine
CID 63674003
1-[2-amino-5-(1-methylimidazol-2-yl)sulfanylphenyl]ethanone
CID 113433105
2-(3,4-dimethoxyphenyl)sulfanyl-1-methylimidazole
CID 15077503
2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile
CID 81281637
2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid
CID 104501095
[2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
CID 107280490
(2-bromo-4-propan-2-ylsulfanylphenyl)methanamine
CID 107280531
[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine
CID 43657627
[2-bromo-5-(1-methylimidazol-2-yl)phenyl]methanamine
CID 150091384
1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114061124

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine?
The IUPAC name of [2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine (CID 107280501) is [2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine.
What is the SMILES notation for [2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine?
The canonical SMILES for [2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine is Cn1ccnc1Sc1ccc(CN)c(Br)c1.
What is the InChIKey of [2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine?
The InChIKey is NMXBUYIBGAHOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3S/c1-15-5-4-14-11(15)16-9-3-2-8(7-13)10(12)6-9/h2-6H,7,13H2,1H3.
What are the key properties of [2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine?
[2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine has a molecular weight of 298.21 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine is sourced from PubChem (CID 107280501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).