N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine

C7H13N3S — CID 63001194

IUPACN-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine
SMILESCSCCNCc1ncc[nH]1
InChIInChI=1S/C7H13N3S/c1-11-5-4-8-6-7-9-2-3-10-7/h2-3,8H,4-6H2,1H3,(H,9,10)
InChIKeyHYFQSFUURBQZLX-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.86
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine

N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine (PubChem CID 63001194) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine
PubChem CID63001194
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC NameN-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine
SMILESCSCCNCc1ncc[nH]1
InChIInChI=1S/C7H13N3S/c1-11-5-4-8-6-7-9-2-3-10-7/h2-3,8H,4-6H2,1H3,(H,9,10)
InChIKeyHYFQSFUURBQZLX-UHFFFAOYSA-N
XLogP0.86
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 115618886
N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine
CID 115642921
3,3,3-trifluoro-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 63226322
4-(1H-imidazol-2-ylmethylamino)butan-1-ol
CID 106840602
2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 115632381
N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide
CID 119111794
1-[3,5-bis[(1H-imidazol-2-ylmethylamino)methyl]-2,4,6-trimethylphenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
CID 72697709
N-(1H-imidazol-2-ylmethyl)-2-methylpropan-1-amine
CID 46784320
1-(1H-imidazol-2-yl)-N-iodomethanamine
CID 139514112
3-[hydroxy(dimethoxy)silyl]-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 147408863
3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid
CID 82676006
5-(1H-imidazol-2-ylmethylamino)-2,2-dimethylpentan-1-ol
CID 111467371

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine (CID 63001194) is N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine is CSCCNCc1ncc[nH]1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine?
The InChIKey is HYFQSFUURBQZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-11-5-4-8-6-7-9-2-3-10-7/h2-3,8H,4-6H2,1H3,(H,9,10).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine?
N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine has a molecular weight of 171.27 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine is sourced from PubChem (CID 63001194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).