N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine

C13H24N2S2 — CID 115640023

IUPACN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C13H24N2S2/c1-10(6-7-16-5)14-8-11-9-15-12(17-11)13(2,3)4/h9-10,14H,6-8H2,1-5H3
InChIKeyGHVBQIJIIRSAAE-UHFFFAOYSA-N
MW272.48 g/mol
LogP3.67
Rot. Bonds6

About N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine (PubChem CID 115640023) has the molecular formula C13H24N2S2 and a molecular weight of 272.48 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine
PubChem CID115640023
Molecular FormulaC13H24N2S2
Molecular Weight272.48 g/mol
Exact Mass272.14
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C13H24N2S2/c1-10(6-7-16-5)14-8-11-9-15-12(17-11)13(2,3)4/h9-10,14H,6-8H2,1-5H3
InChIKeyGHVBQIJIIRSAAE-UHFFFAOYSA-N
XLogP3.67
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine (CID 115640023) is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine is CSCCC(C)NCc1cnc(C(C)(C)C)s1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is GHVBQIJIIRSAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S2/c1-10(6-7-16-5)14-8-11-9-15-12(17-11)13(2,3)4/h9-10,14H,6-8H2,1-5H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine?
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 272.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115640023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).