(1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine

C12H21N3S — CID 104943487

IUPAC(1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine
SMILESCC[C@@H](N)c1cncn1CC1(C)CCCS1
InChIInChI=1S/C12H21N3S/c1-3-10(13)11-7-14-9-15(11)8-12(2)5-4-6-16-12/h7,9-10H,3-6,8,13H2,1-2H3/t10-,12?/m1/s1
InChIKeyLDUSJNLRVLASPH-RWANSRKNSA-N
MW239.39 g/mol
LogP2.58
Rot. Bonds4

About (1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine

(1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine (PubChem CID 104943487) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is (1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine
PubChem CID104943487
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name(1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine
SMILESCC[C@@H](N)c1cncn1CC1(C)CCCS1
InChIInChI=1S/C12H21N3S/c1-3-10(13)11-7-14-9-15(11)8-12(2)5-4-6-16-12/h7,9-10H,3-6,8,13H2,1-2H3/t10-,12?/m1/s1
InChIKeyLDUSJNLRVLASPH-RWANSRKNSA-N
XLogP2.58
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine?
The IUPAC name of (1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine (CID 104943487) is (1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine.
What is the SMILES notation for (1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine?
The canonical SMILES for (1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine is CC[C@@H](N)c1cncn1CC1(C)CCCS1.
What is the InChIKey of (1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine?
The InChIKey is LDUSJNLRVLASPH-RWANSRKNSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-10(13)11-7-14-9-15(11)8-12(2)5-4-6-16-12/h7,9-10H,3-6,8,13H2,1-2H3/t10-,12?/m1/s1.
What are the key properties of (1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine?
(1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine has a molecular weight of 239.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(2-methylthiolan-2-yl)methyl]imidazol-4-yl]propan-1-amine is sourced from PubChem (CID 104943487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).