N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

C11H20N2S2 — CID 82426303

IUPACN-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1sc(CSC)nc1C
InChIInChI=1S/C11H20N2S2/c1-4-5-6-12-7-10-9(2)13-11(15-10)8-14-3/h12H,4-8H2,1-3H3
InChIKeyRYRIILOXBYDGLY-UHFFFAOYSA-N
MW244.43 g/mol
LogP3.20
Rot. Bonds7

About N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 82426303) has the molecular formula C11H20N2S2 and a molecular weight of 244.43 g/mol. Its IUPAC name is N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID82426303
Molecular FormulaC11H20N2S2
Molecular Weight244.43 g/mol
Exact Mass244.11
IUPAC NameN-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1sc(CSC)nc1C
InChIInChI=1S/C11H20N2S2/c1-4-5-6-12-7-10-9(2)13-11(15-10)8-14-3/h12H,4-8H2,1-3H3
InChIKeyRYRIILOXBYDGLY-UHFFFAOYSA-N
XLogP3.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 82426303) is N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCNCc1sc(CSC)nc1C.
What is the InChIKey of N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is RYRIILOXBYDGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S2/c1-4-5-6-12-7-10-9(2)13-11(15-10)8-14-3/h12H,4-8H2,1-3H3.
What are the key properties of N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 244.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 82426303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).