5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol

C6H11N3OS — CID 12951536

IUPAC5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol
SMILESNCCSCc1[nH]cnc1O
InChIInChI=1S/C6H11N3OS/c7-1-2-11-3-5-6(10)9-4-8-5/h4,10H,1-3,7H2,(H,8,9)
InChIKeyYXBWUAFSVHRKEZ-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.31
Rot. Bonds4

About 5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol

5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol (PubChem CID 12951536) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol.

Molecular Properties

Compound Name5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol
PubChem CID12951536
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol
SMILESNCCSCc1[nH]cnc1O
InChIInChI=1S/C6H11N3OS/c7-1-2-11-3-5-6(10)9-4-8-5/h4,10H,1-3,7H2,(H,8,9)
InChIKeyYXBWUAFSVHRKEZ-UHFFFAOYSA-N
XLogP0.31
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.31
H-Bond Donors ≤ 53
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 5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol?
The IUPAC name of 5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol (CID 12951536) is 5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol.
What is the SMILES notation for 5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol?
The canonical SMILES for 5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol is NCCSCc1[nH]cnc1O.
What is the InChIKey of 5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol?
The InChIKey is YXBWUAFSVHRKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c7-1-2-11-3-5-6(10)9-4-8-5/h4,10H,1-3,7H2,(H,8,9).
What are the key properties of 5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol?
5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol has a molecular weight of 173.24 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylsulfanylmethyl)-1H-imidazol-4-ol is sourced from PubChem (CID 12951536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).