N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine

C12H21N3S — CID 65141714

IUPACN-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine
SMILESCCC(C)SCc1ncc(CNC2CC2)[nH]1
InChIInChI=1S/C12H21N3S/c1-3-9(2)16-8-12-14-7-11(15-12)6-13-10-4-5-10/h7,9-10,13H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyMDFNSPCXLOTUKF-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.69
Rot. Bonds7

About N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine

N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine (PubChem CID 65141714) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine
PubChem CID65141714
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine
SMILESCCC(C)SCc1ncc(CNC2CC2)[nH]1
InChIInChI=1S/C12H21N3S/c1-3-9(2)16-8-12-14-7-11(15-12)6-13-10-4-5-10/h7,9-10,13H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyMDFNSPCXLOTUKF-UHFFFAOYSA-N
XLogP2.69
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine (CID 65141714) is N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine is CCC(C)SCc1ncc(CNC2CC2)[nH]1.
What is the InChIKey of N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine?
The InChIKey is MDFNSPCXLOTUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-9(2)16-8-12-14-7-11(15-12)6-13-10-4-5-10/h7,9-10,13H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine?
N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine has a molecular weight of 239.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(butan-2-ylsulfanylmethyl)-1H-imidazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 65141714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).