2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride

C8H18Cl2N2S — CID 175484683

IUPAC2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride
SMILESCC(C)C1=NCCN1CCS.Cl.Cl
InChIInChI=1S/C8H16N2S.2ClH/c1-7(2)8-9-3-4-10(8)5-6-11;;/h7,11H,3-6H2,1-2H3;2*1H
InChIKeyVKOSNKCXYKTFQQ-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.13
Rot. Bonds3

About 2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride

2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride (PubChem CID 175484683) has the molecular formula C8H18Cl2N2S and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride.

Molecular Properties

Compound Name2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride
PubChem CID175484683
Molecular FormulaC8H18Cl2N2S
Molecular Weight245.22 g/mol
Exact Mass244.06
IUPAC Name2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride
SMILESCC(C)C1=NCCN1CCS.Cl.Cl
InChIInChI=1S/C8H16N2S.2ClH/c1-7(2)8-9-3-4-10(8)5-6-11;;/h7,11H,3-6H2,1-2H3;2*1H
InChIKeyVKOSNKCXYKTFQQ-UHFFFAOYSA-N
XLogP2.13
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride?
The IUPAC name of 2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride (CID 175484683) is 2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride.
What is the SMILES notation for 2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride?
The canonical SMILES for 2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride is CC(C)C1=NCCN1CCS.Cl.Cl.
What is the InChIKey of 2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride?
The InChIKey is VKOSNKCXYKTFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S.2ClH/c1-7(2)8-9-3-4-10(8)5-6-11;;/h7,11H,3-6H2,1-2H3;2*1H.
What are the key properties of 2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride?
2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride has a molecular weight of 245.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-4,5-dihydroimidazol-1-yl)ethanethiol;dihydrochloride is sourced from PubChem (CID 175484683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).