3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride

C8H19Cl2N3S — CID 13018877

IUPAC3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride
SMILESCN(C)CCCSC1=NCCN1.Cl.Cl
InChIInChI=1S/C8H17N3S.2ClH/c1-11(2)6-3-7-12-8-9-4-5-10-8;;/h3-7H2,1-2H3,(H,9,10);2*1H
InChIKeyMTDFNKHFIYPIFF-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.47
Rot. Bonds4

About 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride

3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride (PubChem CID 13018877) has the molecular formula C8H19Cl2N3S and a molecular weight of 260.23 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride
PubChem CID13018877
Molecular FormulaC8H19Cl2N3S
Molecular Weight260.23 g/mol
Exact Mass259.07
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride
SMILESCN(C)CCCSC1=NCCN1.Cl.Cl
InChIInChI=1S/C8H17N3S.2ClH/c1-11(2)6-3-7-12-8-9-4-5-10-8;;/h3-7H2,1-2H3,(H,9,10);2*1H
InChIKeyMTDFNKHFIYPIFF-UHFFFAOYSA-N
XLogP1.47
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride (CID 13018877) is 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride is CN(C)CCCSC1=NCCN1.Cl.Cl.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride?
The InChIKey is MTDFNKHFIYPIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S.2ClH/c1-11(2)6-3-7-12-8-9-4-5-10-8;;/h3-7H2,1-2H3,(H,9,10);2*1H.
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride?
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride has a molecular weight of 260.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride is sourced from PubChem (CID 13018877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).