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

C7H15Cl2N3S — CID 3015999

IUPAC2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride
SMILESCc1[nH]cnc1CSCCN.Cl.Cl
InChIInChI=1S/C7H13N3S.2ClH/c1-6-7(10-5-9-6)4-11-3-2-8;;/h5H,2-4,8H2,1H3,(H,9,10);2*1H
InChIKeyVFWUYASTZCOUKN-UHFFFAOYSA-N
MW244.19 g/mol
LogP1.75
Rot. Bonds4

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

2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride (PubChem CID 3015999) has the molecular formula C7H15Cl2N3S and a molecular weight of 244.19 g/mol. Its IUPAC name is 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride
PubChem CID3015999
Molecular FormulaC7H15Cl2N3S
Molecular Weight244.19 g/mol
Exact Mass243.04
IUPAC Name2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride
SMILESCc1[nH]cnc1CSCCN.Cl.Cl
InChIInChI=1S/C7H13N3S.2ClH/c1-6-7(10-5-9-6)4-11-3-2-8;;/h5H,2-4,8H2,1H3,(H,9,10);2*1H
InChIKeyVFWUYASTZCOUKN-UHFFFAOYSA-N
XLogP1.75
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 51.75
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
4-(((2-Aminoethyl)thio)methyl)-5-methylimidazole
CID 665568
Cimetidine dihydrochloride imp D
CID 12923393

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride?
The IUPAC name of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride (CID 3015999) is 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride?
The canonical SMILES for 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride is Cc1[nH]cnc1CSCCN.Cl.Cl.
What is the InChIKey of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride?
The InChIKey is VFWUYASTZCOUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S.2ClH/c1-6-7(10-5-9-6)4-11-3-2-8;;/h5H,2-4,8H2,1H3,(H,9,10);2*1H.
What are the key properties of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride?
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;dihydrochloride has a molecular weight of 244.19 g/mol, XLogP of 1.75, 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;dihydrochloride is sourced from PubChem (CID 3015999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).