N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine

C12H21N3S — CID 50953742

IUPACN-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine
SMILESCC(C)Cn1cncc1CNC1CCSC1
InChIInChI=1S/C12H21N3S/c1-10(2)7-15-9-13-5-12(15)6-14-11-3-4-16-8-11/h5,9-11,14H,3-4,6-8H2,1-2H3
InChIKeyVBQTUAZINHKQTG-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.13
Rot. Bonds5

About N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine

N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine (PubChem CID 50953742) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine
PubChem CID50953742
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine
SMILESCC(C)Cn1cncc1CNC1CCSC1
InChIInChI=1S/C12H21N3S/c1-10(2)7-15-9-13-5-12(15)6-14-11-3-4-16-8-11/h5,9-11,14H,3-4,6-8H2,1-2H3
InChIKeyVBQTUAZINHKQTG-UHFFFAOYSA-N
XLogP2.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine?
The IUPAC name of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine (CID 50953742) is N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine.
What is the SMILES notation for N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine?
The canonical SMILES for N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine is CC(C)Cn1cncc1CNC1CCSC1.
What is the InChIKey of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine?
The InChIKey is VBQTUAZINHKQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-10(2)7-15-9-13-5-12(15)6-14-11-3-4-16-8-11/h5,9-11,14H,3-4,6-8H2,1-2H3.
What are the key properties of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine?
N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine has a molecular weight of 239.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 50953742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).