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

C12H21N3S — CID 80721869

IUPAC3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCC1(CNCCCn2ccnc2)CCCS1
InChIInChI=1S/C12H21N3S/c1-12(4-2-9-16-12)10-13-5-3-7-15-8-6-14-11-15/h6,8,11,13H,2-5,7,9-10H2,1H3
InChIKeyNTVCUNLHPJDGBH-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.15
Rot. Bonds6

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

3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine (PubChem CID 80721869) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
PubChem CID80721869
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCC1(CNCCCn2ccnc2)CCCS1
InChIInChI=1S/C12H21N3S/c1-12(4-2-9-16-12)10-13-5-3-7-15-8-6-14-11-15/h6,8,11,13H,2-5,7,9-10H2,1H3
InChIKeyNTVCUNLHPJDGBH-UHFFFAOYSA-N
XLogP2.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-imidazol-1-ylpropylamino)methyl]cyclohexyl]methanol
CID 81413326
[1-[(4-imidazol-1-ylbutylamino)methyl]cyclohexyl]methanol
CID 81418834
N'-(3-imidazol-1-ylpropyl)-N-propylethane-1,2-diamine
CID 53216159
N-(2,2-difluoroethyl)-3-imidazol-1-ylpropan-1-amine
CID 115406678
N-(4-imidazol-1-ylbutyl)-4,4-dimethylcycloheptan-1-amine
CID 65083611
3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine
CID 60685316
N-(3-imidazol-1-ylpropyl)-2-methoxypropan-1-amine
CID 102698134
3-cyclopentyl-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 114136924
3-(2-methoxyethoxy)-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 103409591
(2R)-N-(3-imidazol-1-ylpropyl)-2-methylpentan-1-amine
CID 28993669
1-(chloromethyl)-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine
CID 65025711
N-(3-imidazol-1-ylpropyl)-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 61494653

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine (CID 80721869) is 3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine is CC1(CNCCCn2ccnc2)CCCS1.
What is the InChIKey of 3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
The InChIKey is NTVCUNLHPJDGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-12(4-2-9-16-12)10-13-5-3-7-15-8-6-14-11-15/h6,8,11,13H,2-5,7,9-10H2,1H3.
What are the key properties of 3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine has a molecular weight of 239.39 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80721869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).