N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine

C12H23N3S2 — CID 112661039

IUPACN-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1csc(C(C)N)n1
InChIInChI=1S/C12H23N3S2/c1-5-11(8-16-4)15(3)6-10-7-17-12(14-10)9(2)13/h7,9,11H,5-6,8,13H2,1-4H3
InChIKeyMCZXTTRZYIJURC-UHFFFAOYSA-N
MW273.47 g/mol
LogP2.74
Rot. Bonds7

About N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine

N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine (PubChem CID 112661039) has the molecular formula C12H23N3S2 and a molecular weight of 273.47 g/mol. Its IUPAC name is N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
PubChem CID112661039
Molecular FormulaC12H23N3S2
Molecular Weight273.47 g/mol
Exact Mass273.13
IUPAC NameN-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1csc(C(C)N)n1
InChIInChI=1S/C12H23N3S2/c1-5-11(8-16-4)15(3)6-10-7-17-12(14-10)9(2)13/h7,9,11H,5-6,8,13H2,1-4H3
InChIKeyMCZXTTRZYIJURC-UHFFFAOYSA-N
XLogP2.74
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Isopropyl-4-(N-methyl)amino-methyl thiazole
CID 10749687
(4-Methyl-1,3-thiazol-2-yl)methanamine
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CID 3422636
Methyl((4-methyl-1,3-thiazol-2-yl)methyl)amine
CID 3928654
1-((2-Methyl-1,3-thiazol-4-yl)methyl)piperazine
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[(2-Ethyl-1,3-thiazol-4-yl)methyl](methyl)amine
CID 16494968
Methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amine
CID 18939489
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane
CID 28781808
{1-[(2-Methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}methanamine
CID 50987749
Methyl(2-(4-methyl-1,3-thiazol-2-yl)ethyl)amine
CID 4407731
1-(4-Methyl-1,3-thiazol-2-yl)ethan-1-amine
CID 4558721
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]piperidine
CID 5019947

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine (CID 112661039) is N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine is CCC(CSC)N(C)Cc1csc(C(C)N)n1.
What is the InChIKey of N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The InChIKey is MCZXTTRZYIJURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S2/c1-5-11(8-16-4)15(3)6-10-7-17-12(14-10)9(2)13/h7,9,11H,5-6,8,13H2,1-4H3.
What are the key properties of N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine has a molecular weight of 273.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 112661039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).