2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine

C7H13N3S — CID 665568

IUPAC2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine
SMILESCc1[nH]cnc1CSCCN
InChIInChI=1S/C7H13N3S/c1-6-7(10-5-9-6)4-11-3-2-8/h5H,2-4,8H2,1H3,(H,9,10)
InChIKeyJEOZNMMOIBLWLV-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.91
Rot. Bonds4

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

2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine (PubChem CID 665568) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine
PubChem CID665568
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine
SMILESCc1[nH]cnc1CSCCN
InChIInChI=1S/C7H13N3S/c1-6-7(10-5-9-6)4-11-3-2-8/h5H,2-4,8H2,1H3,(H,9,10)
InChIKeyJEOZNMMOIBLWLV-UHFFFAOYSA-N
XLogP0.91
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cimetidine
CID 2756
Metiamide
CID 1548992
Cimetidine Hydrochloride
CID 50963
N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine
CID 52445
4,5-Dimethyl-1H-imidazole
CID 75306
Etintidine Hydrochloride
CID 135413502
Etintidine
CID 135413503
2-(((4-Methyl-1H-imidazol-5-yl)methyl)thio)ethan-1-amine hydrochloride
CID 6603209
3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propanimidoylurea;dihydrochloride
CID 137629414
Cimetidine sulfoxide
CID 62949
Cimetidine dihydrochloride imp D
CID 12923393
2-(((5-Methyl-1H-imidazol-4-yl)methyl)thio)ethylamine dihydrochloride
CID 3015999

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine (CID 665568) is 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine is Cc1[nH]cnc1CSCCN.
What is the InChIKey of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine?
The InChIKey is JEOZNMMOIBLWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-6-7(10-5-9-6)4-11-3-2-8/h5H,2-4,8H2,1H3,(H,9,10).
What are the key properties of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine?
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine has a molecular weight of 171.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine is sourced from PubChem (CID 665568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).