2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid

C9H19N5O4S2 — CID 70506379

IUPAC2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid
SMILESCCc1nc[nH]c1CSCCN=C(N)N.O=S(=O)(O)O
InChIInChI=1S/C9H17N5S.H2O4S/c1-2-7-8(14-6-13-7)5-15-4-3-12-9(10)11;1-5(2,3)4/h6H,2-5H2,1H3,(H,13,14)(H4,10,11,12);(H2,1,2,3,4)
InChIKeySFJPQMQXGQLMJD-UHFFFAOYSA-N
MW325.42 g/mol
LogP-0.17
Rot. Bonds6

About 2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid

2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid (PubChem CID 70506379) has the molecular formula C9H19N5O4S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid.

Molecular Properties

Compound Name2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid
PubChem CID70506379
Molecular FormulaC9H19N5O4S2
Molecular Weight325.42 g/mol
Exact Mass325.09
IUPAC Name2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid
SMILESCCc1nc[nH]c1CSCCN=C(N)N.O=S(=O)(O)O
InChIInChI=1S/C9H17N5S.H2O4S/c1-2-7-8(14-6-13-7)5-15-4-3-12-9(10)11;1-5(2,3)4/h6H,2-5H2,1H3,(H,13,14)(H4,10,11,12);(H2,1,2,3,4)
InChIKeySFJPQMQXGQLMJD-UHFFFAOYSA-N
XLogP-0.17
TPSA167.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid?
The IUPAC name of 2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid (CID 70506379) is 2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid.
What is the SMILES notation for 2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid?
The canonical SMILES for 2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid is CCc1nc[nH]c1CSCCN=C(N)N.O=S(=O)(O)O.
What is the InChIKey of 2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid?
The InChIKey is SFJPQMQXGQLMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S.H2O4S/c1-2-7-8(14-6-13-7)5-15-4-3-12-9(10)11;1-5(2,3)4/h6H,2-5H2,1H3,(H,13,14)(H4,10,11,12);(H2,1,2,3,4).
What are the key properties of 2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid?
2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid has a molecular weight of 325.42 g/mol, XLogP of -0.17, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid is sourced from PubChem (CID 70506379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).