1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine

C17H23N3S — CID 64626397

IUPAC1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
SMILESCCNC(CSc1ncc(C)cn1)c1ccc(C)c(C)c1
InChIInChI=1S/C17H23N3S/c1-5-18-16(15-7-6-13(3)14(4)8-15)11-21-17-19-9-12(2)10-20-17/h6-10,16,18H,5,11H2,1-4H3
InChIKeyDLYCSGCALZNOBU-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.84
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine

1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine (PubChem CID 64626397) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
PubChem CID64626397
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
SMILESCCNC(CSc1ncc(C)cn1)c1ccc(C)c(C)c1
InChIInChI=1S/C17H23N3S/c1-5-18-16(15-7-6-13(3)14(4)8-15)11-21-17-19-9-12(2)10-20-17/h6-10,16,18H,5,11H2,1-4H3
InChIKeyDLYCSGCALZNOBU-UHFFFAOYSA-N
XLogP3.84
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine
CID 64650599
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64629426
N-ethyl-1-(2-methoxyphenyl)-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 64626387
2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64611504
1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine
CID 107762984
3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66105437
1-(3,4-dimethylphenyl)-N-ethyl-2-(4-methylphenyl)ethanamine
CID 43487935
2-cyclohexylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64634423
1-(3,4-dimethylphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 43487984
N-[(3,4-dimethylphenyl)-(4-methylphenyl)methyl]ethanamine
CID 43488020
1-(3,4-dimethylphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 43488017
1-(3,4-dimethylphenyl)-N-ethyl-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496920

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine (CID 64626397) is 1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine is CCNC(CSc1ncc(C)cn1)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
The InChIKey is DLYCSGCALZNOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-5-18-16(15-7-6-13(3)14(4)8-15)11-21-17-19-9-12(2)10-20-17/h6-10,16,18H,5,11H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine has a molecular weight of 301.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine is sourced from PubChem (CID 64626397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).