2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid

C13H26N6O4S3 — CID 70373291

IUPAC2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid
SMILESCc1[nH]cnc1CSCCN.NCCSCc1ncc[nH]1.O=S(=O)(O)O
InChIInChI=1S/C7H13N3S.C6H11N3S.H2O4S/c1-6-7(10-5-9-6)4-11-3-2-8;7-1-4-10-5-6-8-2-3-9-6;1-5(2,3)4/h5H,2-4,8H2,1H3,(H,9,10);2-3H,1,4-5,7H2,(H,8,9);(H2,1,2,3,4)
InChIKeyPAHUMDKYLIGKPV-UHFFFAOYSA-N
MW426.59 g/mol
LogP0.86
Rot. Bonds8

About 2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid

2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid (PubChem CID 70373291) has the molecular formula C13H26N6O4S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid
PubChem CID70373291
Molecular FormulaC13H26N6O4S3
Molecular Weight426.59 g/mol
Exact Mass426.12
IUPAC Name2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid
SMILESCc1[nH]cnc1CSCCN.NCCSCc1ncc[nH]1.O=S(=O)(O)O
InChIInChI=1S/C7H13N3S.C6H11N3S.H2O4S/c1-6-7(10-5-9-6)4-11-3-2-8;7-1-4-10-5-6-8-2-3-9-6;1-5(2,3)4/h5H,2-4,8H2,1H3,(H,9,10);2-3H,1,4-5,7H2,(H,8,9);(H2,1,2,3,4)
InChIKeyPAHUMDKYLIGKPV-UHFFFAOYSA-N
XLogP0.86
TPSA184.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 50.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid?
The IUPAC name of 2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid (CID 70373291) is 2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid.
What is the SMILES notation for 2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid?
The canonical SMILES for 2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid is Cc1[nH]cnc1CSCCN.NCCSCc1ncc[nH]1.O=S(=O)(O)O.
What is the InChIKey of 2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid?
The InChIKey is PAHUMDKYLIGKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S.C6H11N3S.H2O4S/c1-6-7(10-5-9-6)4-11-3-2-8;7-1-4-10-5-6-8-2-3-9-6;1-5(2,3)4/h5H,2-4,8H2,1H3,(H,9,10);2-3H,1,4-5,7H2,(H,8,9);(H2,1,2,3,4).
What are the key properties of 2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid?
2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid has a molecular weight of 426.59 g/mol, XLogP of 0.86, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid is sourced from PubChem (CID 70373291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).