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

C13H24N2S2 — CID 82438785

IUPACN-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CSC)nc1C(C)(C)C
InChIInChI=1S/C13H24N2S2/c1-6-7-14-8-10-12(13(2,3)4)15-11(17-10)9-16-5/h14H,6-9H2,1-5H3
InChIKeyDUMITERWEQGOSP-UHFFFAOYSA-N
MW272.48 g/mol
LogP3.80
Rot. Bonds6

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

N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 82438785) has the molecular formula C13H24N2S2 and a molecular weight of 272.48 g/mol. Its IUPAC name is N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID82438785
Molecular FormulaC13H24N2S2
Molecular Weight272.48 g/mol
Exact Mass272.14
IUPAC NameN-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CSC)nc1C(C)(C)C
InChIInChI=1S/C13H24N2S2/c1-6-7-14-8-10-12(13(2,3)4)15-11(17-10)9-16-5/h14H,6-9H2,1-5H3
InChIKeyDUMITERWEQGOSP-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
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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Related Compounds

N-[[4-tert-butyl-2-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82439489
N-[[4-tert-butyl-2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114362715
N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82438789
[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methanamine
CID 82438798
4-tert-butyl-N,N-dimethyl-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 55113095
N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82426303
N-[[4-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114362510
N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 65138300
N-[[2-(tert-butylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365285
N-[[4-ethyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82429206
N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82429324
N-[[4-tert-butyl-2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114362860

Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 82438785) is N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CSC)nc1C(C)(C)C.
What is the InChIKey of N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is DUMITERWEQGOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S2/c1-6-7-14-8-10-12(13(2,3)4)15-11(17-10)9-16-5/h14H,6-9H2,1-5H3.
What are the key properties of N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 272.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 82438785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).