1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine

C13H16N2S2 — CID 55020772

IUPAC1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine
SMILESCc1cccc(C(Sc2nccs2)C(C)N)c1
InChIInChI=1S/C13H16N2S2/c1-9-4-3-5-11(8-9)12(10(2)14)17-13-15-6-7-16-13/h3-8,10,12H,14H2,1-2H3
InChIKeyBXWZHLREMYQABX-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.63
Rot. Bonds4

About 1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine

1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine (PubChem CID 55020772) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine
PubChem CID55020772
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Name1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine
SMILESCc1cccc(C(Sc2nccs2)C(C)N)c1
InChIInChI=1S/C13H16N2S2/c1-9-4-3-5-11(8-9)12(10(2)14)17-13-15-6-7-16-13/h3-8,10,12H,14H2,1-2H3
InChIKeyBXWZHLREMYQABX-UHFFFAOYSA-N
XLogP3.63
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

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(1S)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)cyclopropan-1-amine
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alpha-(Phenylmethyl)-2-thiazolemethanamine
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US11433053, Example 16
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N'-benzyl-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]sulfamide
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(S)-2-phenyl-1-(thiazol-2-yl)ethanamine
CID 10198148
(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethan-1-amine dihydrochloride
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CID 90980920

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine?
The IUPAC name of 1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine (CID 55020772) is 1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine is Cc1cccc(C(Sc2nccs2)C(C)N)c1.
What is the InChIKey of 1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine?
The InChIKey is BXWZHLREMYQABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-9-4-3-5-11(8-9)12(10(2)14)17-13-15-6-7-16-13/h3-8,10,12H,14H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine?
1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine has a molecular weight of 264.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine is sourced from PubChem (CID 55020772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).