1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine

C16H23N3S — CID 64621169

IUPAC1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine
SMILESCn1ccnc1SCC(N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N3S/c1-16(2,3)13-7-5-12(6-8-13)14(17)11-20-15-18-9-10-19(15)4/h5-10,14H,11,17H2,1-4H3
InChIKeyYHHCRCORKUGWMD-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.51
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine

1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine (PubChem CID 64621169) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine
PubChem CID64621169
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine
SMILESCn1ccnc1SCC(N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N3S/c1-16(2,3)13-7-5-12(6-8-13)14(17)11-20-15-18-9-10-19(15)4/h5-10,14H,11,17H2,1-4H3
InChIKeyYHHCRCORKUGWMD-UHFFFAOYSA-N
XLogP3.51
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 107524443
1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 115580384
1-(1-methylimidazol-2-yl)sulfanylpropan-2-amine
CID 64621367
1-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylethanamine
CID 64649690
1-(4-tert-butylphenyl)-2-(2-ethylimidazol-1-yl)ethanamine
CID 61405424
2-tert-butylsulfanyl-1-methylimidazole
CID 10261609
2-amino-2-methyl-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol
CID 64819737
1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 47124411
1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine
CID 55015176
(1S)-1-(4-tert-butylphenyl)butan-1-amine;hydrochloride
CID 50999225
1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole
CID 11837105
3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide
CID 103371379

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine (CID 64621169) is 1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine is Cn1ccnc1SCC(N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The InChIKey is YHHCRCORKUGWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-16(2,3)13-7-5-12(6-8-13)14(17)11-20-15-18-9-10-19(15)4/h5-10,14H,11,17H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine?
1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine has a molecular weight of 289.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine is sourced from PubChem (CID 64621169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).