(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol

C5H11N2S+ — CID 89171873

IUPAC(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol
SMILESC[N+]1(CS)C=NCC1
InChIInChI=1S/C5H10N2S/c1-7(5-8)3-2-6-4-7/h4H,2-3,5H2,1H3/p+1
InChIKeyACACPMKUQSPNNV-UHFFFAOYSA-O
MW131.22 g/mol
LogP0.36
Rot. Bonds1

About (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol

(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol (PubChem CID 89171873) has the molecular formula C5H11N2S+ and a molecular weight of 131.22 g/mol. Its IUPAC name is (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol.

Molecular Properties

Compound Name(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol
PubChem CID89171873
Molecular FormulaC5H11N2S+
Molecular Weight131.22 g/mol
Exact Mass131.06
IUPAC Name(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol
SMILESC[N+]1(CS)C=NCC1
InChIInChI=1S/C5H10N2S/c1-7(5-8)3-2-6-4-7/h4H,2-3,5H2,1H3/p+1
InChIKeyACACPMKUQSPNNV-UHFFFAOYSA-O
XLogP0.36
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol?
The IUPAC name of (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol (CID 89171873) is (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol.
What is the SMILES notation for (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol?
The canonical SMILES for (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol is C[N+]1(CS)C=NCC1.
What is the InChIKey of (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol?
The InChIKey is ACACPMKUQSPNNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10N2S/c1-7(5-8)3-2-6-4-7/h4H,2-3,5H2,1H3/p+1.
What are the key properties of (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol?
(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol has a molecular weight of 131.22 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanethiol is sourced from PubChem (CID 89171873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).