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

C14H16BrN3S — CID 66143136

IUPACN-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
SMILESBrc1ccccc1SCc1ncc(CNC2CC2)[nH]1
InChIInChI=1S/C14H16BrN3S/c15-12-3-1-2-4-13(12)19-9-14-17-8-11(18-14)7-16-10-5-6-10/h1-4,8,10,16H,5-7,9H2,(H,17,18)
InChIKeyPNYKVPMFSMDLTD-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.72
Rot. Bonds6

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

N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine (PubChem CID 66143136) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
PubChem CID66143136
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC NameN-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
SMILESBrc1ccccc1SCc1ncc(CNC2CC2)[nH]1
InChIInChI=1S/C14H16BrN3S/c15-12-3-1-2-4-13(12)19-9-14-17-8-11(18-14)7-16-10-5-6-10/h1-4,8,10,16H,5-7,9H2,(H,17,18)
InChIKeyPNYKVPMFSMDLTD-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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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine (CID 66143136) is N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine is Brc1ccccc1SCc1ncc(CNC2CC2)[nH]1.
What is the InChIKey of N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine?
The InChIKey is PNYKVPMFSMDLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c15-12-3-1-2-4-13(12)19-9-14-17-8-11(18-14)7-16-10-5-6-10/h1-4,8,10,16H,5-7,9H2,(H,17,18).
What are the key properties of N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine?
N-[[2-[(2-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-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66143136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).