N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine

C13H14BrN3S — CID 114061136

IUPACN-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESBrc1cc(Sc2ncc[nH]2)ccc1CNC1CC1
InChIInChI=1S/C13H14BrN3S/c14-12-7-11(18-13-15-5-6-16-13)4-1-9(12)8-17-10-2-3-10/h1,4-7,10,17H,2-3,8H2,(H,15,16)
InChIKeyGSCDAWJXONNVQC-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.58
Rot. Bonds5

About N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 114061136) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID114061136
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC NameN-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESBrc1cc(Sc2ncc[nH]2)ccc1CNC1CC1
InChIInChI=1S/C13H14BrN3S/c14-12-7-11(18-13-15-5-6-16-13)4-1-9(12)8-17-10-2-3-10/h1,4-7,10,17H,2-3,8H2,(H,15,16)
InChIKeyGSCDAWJXONNVQC-UHFFFAOYSA-N
XLogP3.58
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114061111
N-[[4-(1H-imidazol-2-ylsulfanyl)-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 107783077
N-[(2,4-dibromophenyl)methyl]cyclopentanamine
CID 107938680
methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate
CID 114061088
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 114864936
2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 114864238
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
N-[(4-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 114865036
N-[[4-(2,4-dimethylphenyl)sulfanyl-2-methylphenyl]methyl]cyclopropanamine
CID 63804914
4-N-(1H-imidazol-2-ylmethyl)cyclohexane-1,4-diamine
CID 62320916
N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107783051

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine (CID 114061136) is N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine is Brc1cc(Sc2ncc[nH]2)ccc1CNC1CC1.
What is the InChIKey of N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is GSCDAWJXONNVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c14-12-7-11(18-13-15-5-6-16-13)4-1-9(12)8-17-10-2-3-10/h1,4-7,10,17H,2-3,8H2,(H,15,16).
What are the key properties of N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 324.25 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 114061136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).