2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine

C10H19N3S — CID 115618886

IUPAC2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine
SMILESCC(C)(C)SCCNCc1ncc[nH]1
InChIInChI=1S/C10H19N3S/c1-10(2,3)14-7-6-11-8-9-12-4-5-13-9/h4-5,11H,6-8H2,1-3H3,(H,12,13)
InChIKeyGQGZUAMFCQOOFY-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.03
Rot. Bonds5

About 2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine

2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine (PubChem CID 115618886) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine
PubChem CID115618886
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine
SMILESCC(C)(C)SCCNCc1ncc[nH]1
InChIInChI=1S/C10H19N3S/c1-10(2,3)14-7-6-11-8-9-12-4-5-13-9/h4-5,11H,6-8H2,1-3H3,(H,12,13)
InChIKeyGQGZUAMFCQOOFY-UHFFFAOYSA-N
XLogP2.03
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.03
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

N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine
CID 63001194
3,3,3-trifluoro-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 63226322
2-(tert-butylsulfanylmethyl)-1H-imidazole
CID 126997669
N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine
CID 115642921
5-(1H-imidazol-2-ylmethylamino)-2,2-dimethylpentan-1-ol
CID 111467371
N-(1H-imidazol-2-ylmethyl)-2,2,3-trimethylbutan-1-amine
CID 102610018
2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
CID 115614501
2,2-diethyl-N-(1H-imidazol-2-ylmethyl)butan-1-amine
CID 115694922
4-(1H-imidazol-2-ylmethylamino)butan-1-ol
CID 106840602
2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 115632381
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine?
The IUPAC name of 2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine (CID 115618886) is 2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine?
The canonical SMILES for 2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine is CC(C)(C)SCCNCc1ncc[nH]1.
What is the InChIKey of 2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine?
The InChIKey is GQGZUAMFCQOOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-10(2,3)14-7-6-11-8-9-12-4-5-13-9/h4-5,11H,6-8H2,1-3H3,(H,12,13).
What are the key properties of 2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine?
2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine has a molecular weight of 213.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine is sourced from PubChem (CID 115618886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).