1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine

C15H21N3S — CID 55015176

IUPAC1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine
SMILESCCC(N)C(Sc1nccn1C)c1ccc(C)cc1
InChIInChI=1S/C15H21N3S/c1-4-13(16)14(12-7-5-11(2)6-8-12)19-15-17-9-10-18(15)3/h5-10,13-14H,4,16H2,1-3H3
InChIKeyUUNZYTLZNNDDGP-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.30
Rot. Bonds5

About 1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine

1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine (PubChem CID 55015176) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine
PubChem CID55015176
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine
SMILESCCC(N)C(Sc1nccn1C)c1ccc(C)cc1
InChIInChI=1S/C15H21N3S/c1-4-13(16)14(12-7-5-11(2)6-8-12)19-15-17-9-10-18(15)3/h5-10,13-14H,4,16H2,1-3H3
InChIKeyUUNZYTLZNNDDGP-UHFFFAOYSA-N
XLogP3.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-1-(1-methylimidazol-2-yl)sulfanylpropan-2-amine
CID 55015222
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 40529204
1-(1-methylimidazol-2-yl)sulfanylpropan-2-amine
CID 64621367
1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
CID 55014985
1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 64621169
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898248
1-(1-methylimidazol-2-yl)-3-(4-methylphenyl)sulfanylpropan-2-amine
CID 79761391
1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-amine
CID 64620589
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 107524443
N'-hydroxy-2-(1-methylimidazol-2-yl)sulfanylbutanimidamide
CID 76915969
1-(2-fluorophenyl)-1-(1-methylimidazol-2-yl)sulfanylpropan-2-amine
CID 55018556
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 40529199

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine?
The IUPAC name of 1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine (CID 55015176) is 1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine is CCC(N)C(Sc1nccn1C)c1ccc(C)cc1.
What is the InChIKey of 1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine?
The InChIKey is UUNZYTLZNNDDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-4-13(16)14(12-7-5-11(2)6-8-12)19-15-17-9-10-18(15)3/h5-10,13-14H,4,16H2,1-3H3.
What are the key properties of 1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine?
1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine has a molecular weight of 275.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine is sourced from PubChem (CID 55015176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).