1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine

C13H16N2S2 — CID 63819041

IUPAC1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2nccs2)cc1
InChIInChI=1S/C13H16N2S2/c1-2-11(14)9-10-3-5-12(6-4-10)17-13-15-7-8-16-13/h3-8,11H,2,9,14H2,1H3
InChIKeyIPNOUIMMAMPXBB-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.57
Rot. Bonds5

About 1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine

1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine (PubChem CID 63819041) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine
PubChem CID63819041
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Name1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2nccs2)cc1
InChIInChI=1S/C13H16N2S2/c1-2-11(14)9-10-3-5-12(6-4-10)17-13-15-7-8-16-13/h3-8,11H,2,9,14H2,1H3
InChIKeyIPNOUIMMAMPXBB-UHFFFAOYSA-N
XLogP3.57
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine (CID 63819041) is 1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine is CCC(N)Cc1ccc(Sc2nccs2)cc1.
What is the InChIKey of 1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine?
The InChIKey is IPNOUIMMAMPXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-2-11(14)9-10-3-5-12(6-4-10)17-13-15-7-8-16-13/h3-8,11H,2,9,14H2,1H3.
What are the key properties of 1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine?
1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine has a molecular weight of 264.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 63819041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).