N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine

C12H22N2S2 — CID 115721995

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NC(C)c1sc(C)nc1C
InChIInChI=1S/C12H22N2S2/c1-8(6-7-15-5)13-9(2)12-10(3)14-11(4)16-12/h8-9,13H,6-7H2,1-5H3
InChIKeyPFAIWRYEKMZAFP-UHFFFAOYSA-N
MW258.46 g/mol
LogP3.55
Rot. Bonds6

About N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine (PubChem CID 115721995) has the molecular formula C12H22N2S2 and a molecular weight of 258.46 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine
PubChem CID115721995
Molecular FormulaC12H22N2S2
Molecular Weight258.46 g/mol
Exact Mass258.12
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NC(C)c1sc(C)nc1C
InChIInChI=1S/C12H22N2S2/c1-8(6-7-15-5)13-9(2)12-10(3)14-11(4)16-12/h8-9,13H,6-7H2,1-5H3
InChIKeyPFAIWRYEKMZAFP-UHFFFAOYSA-N
XLogP3.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine (CID 115721995) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine is CSCCC(C)NC(C)c1sc(C)nc1C.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is PFAIWRYEKMZAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S2/c1-8(6-7-15-5)13-9(2)12-10(3)14-11(4)16-12/h8-9,13H,6-7H2,1-5H3.
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 258.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115721995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).