N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine

C17H25N3S — CID 66153276

IUPACN-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine
SMILESCCNC(C)c1ccc(SCc2cncn2C(C)C)cc1
InChIInChI=1S/C17H25N3S/c1-5-19-14(4)15-6-8-17(9-7-15)21-11-16-10-18-12-20(16)13(2)3/h6-10,12-14,19H,5,11H2,1-4H3
InChIKeyVGRCWCRLNDSHIZ-UHFFFAOYSA-N
MW303.48 g/mol
LogP4.43
Rot. Bonds7

About N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine

N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine (PubChem CID 66153276) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine
PubChem CID66153276
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine
SMILESCCNC(C)c1ccc(SCc2cncn2C(C)C)cc1
InChIInChI=1S/C17H25N3S/c1-5-19-14(4)15-6-8-17(9-7-15)21-11-16-10-18-12-20(16)13(2)3/h6-10,12-14,19H,5,11H2,1-4H3
InChIKeyVGRCWCRLNDSHIZ-UHFFFAOYSA-N
XLogP4.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-[4-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]ethanamine
CID 112644501
N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66349215
1-propan-2-yl-5-propylimidazole
CID 139308338
N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347680
1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole
CID 167992330
1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 104811455
N-ethyl-1-[1-[(3-ethylimidazol-4-yl)methyl]pyrrol-3-yl]ethanamine
CID 79099771
1-(4-bromophenyl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine
CID 66132292
(1R)-1-(3-methylphenyl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]ethanamine
CID 81363404
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 66153258
N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 105375393

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine (CID 66153276) is N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine is CCNC(C)c1ccc(SCc2cncn2C(C)C)cc1.
What is the InChIKey of N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine?
The InChIKey is VGRCWCRLNDSHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-5-19-14(4)15-6-8-17(9-7-15)21-11-16-10-18-12-20(16)13(2)3/h6-10,12-14,19H,5,11H2,1-4H3.
What are the key properties of N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine?
N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine has a molecular weight of 303.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 66153276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).