N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine

C11H18N2S2 — CID 115640533

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1sc(C)nc1C
InChIInChI=1S/C11H18N2S2/c1-4-6-14-7-5-12-8-11-9(2)13-10(3)15-11/h4,12H,1,5-8H2,2-3H3
InChIKeyPYIAHUQIZZQOPA-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.77
Rot. Bonds7

About N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 115640533) has the molecular formula C11H18N2S2 and a molecular weight of 242.41 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID115640533
Molecular FormulaC11H18N2S2
Molecular Weight242.41 g/mol
Exact Mass242.09
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1sc(C)nc1C
InChIInChI=1S/C11H18N2S2/c1-4-6-14-7-5-12-8-11-9(2)13-10(3)15-11/h4,12H,1,5-8H2,2-3H3
InChIKeyPYIAHUQIZZQOPA-UHFFFAOYSA-N
XLogP2.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine (CID 115640533) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1sc(C)nc1C.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is PYIAHUQIZZQOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S2/c1-4-6-14-7-5-12-8-11-9(2)13-10(3)15-11/h4,12H,1,5-8H2,2-3H3.
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 242.41 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 115640533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).