N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine

C14H16BrN3S — CID 66160630

IUPACN-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
SMILESBrc1cccc(SCc2ncc(CNC3CC3)[nH]2)c1
InChIInChI=1S/C14H16BrN3S/c15-10-2-1-3-13(6-10)19-9-14-17-8-12(18-14)7-16-11-4-5-11/h1-3,6,8,11,16H,4-5,7,9H2,(H,17,18)
InChIKeyCOEOKNHGIRGKEA-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.72
Rot. Bonds6

About N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine

N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine (PubChem CID 66160630) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
PubChem CID66160630
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC NameN-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
SMILESBrc1cccc(SCc2ncc(CNC3CC3)[nH]2)c1
InChIInChI=1S/C14H16BrN3S/c15-10-2-1-3-13(6-10)19-9-14-17-8-12(18-14)7-16-11-4-5-11/h1-3,6,8,11,16H,4-5,7,9H2,(H,17,18)
InChIKeyCOEOKNHGIRGKEA-UHFFFAOYSA-N
XLogP3.72
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 66160628
[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanol
CID 66160042
N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
CID 66143136
N-[[2-(methylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine
CID 63109014
N-[3-(3-bromophenyl)sulfanylpropyl]cyclopropanamine
CID 62803375
N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine
CID 65141714
N-[[2-[(2-chlorophenyl)methyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
CID 55178632
N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66349269
N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347525
[2-[(3-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine
CID 66072743
N-[[2-(pyridin-2-ylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine
CID 63109128
N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine
CID 81160108

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine (CID 66160630) is N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine is Brc1cccc(SCc2ncc(CNC3CC3)[nH]2)c1.
What is the InChIKey of N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine?
The InChIKey is COEOKNHGIRGKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c15-10-2-1-3-13(6-10)19-9-14-17-8-12(18-14)7-16-11-4-5-11/h1-3,6,8,11,16H,4-5,7,9H2,(H,17,18).
What are the key properties of N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine?
N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine has a molecular weight of 338.27 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66160630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).