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

C13H24N2S2 — CID 65138300

IUPACN-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CSC(C)(C)C)nc1C
InChIInChI=1S/C13H24N2S2/c1-6-7-14-8-11-10(2)15-12(17-11)9-16-13(3,4)5/h14H,6-9H2,1-5H3
InChIKeyNRBAHHMXLPXARM-UHFFFAOYSA-N
MW272.48 g/mol
LogP3.98
Rot. Bonds6

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

N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 65138300) has the molecular formula C13H24N2S2 and a molecular weight of 272.48 g/mol. Its IUPAC name is N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID65138300
Molecular FormulaC13H24N2S2
Molecular Weight272.48 g/mol
Exact Mass272.14
IUPAC NameN-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CSC(C)(C)C)nc1C
InChIInChI=1S/C13H24N2S2/c1-6-7-14-8-11-10(2)15-12(17-11)9-16-13(3,4)5/h14H,6-9H2,1-5H3
InChIKeyNRBAHHMXLPXARM-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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-[[2-(tert-butylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365285
N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82426303
N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82426424
N-[[4-tert-butyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82438785
N-[[2-[(3,4-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62904386
N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82426448
N-[[4-methyl-2-(2-phenylpropan-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 63086416
N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 62403726
N-[[2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62403730
N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 103476411
1-[2-(tert-butylsulfanylmethyl)-4-ethyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 104841176
N-[[2-(4-tert-butylcyclohexyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 65415241

Frequently Asked Questions

What is the IUPAC name of N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 65138300) is N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CSC(C)(C)C)nc1C.
What is the InChIKey of N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is NRBAHHMXLPXARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S2/c1-6-7-14-8-11-10(2)15-12(17-11)9-16-13(3,4)5/h14H,6-9H2,1-5H3.
What are the key properties of N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 272.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 65138300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).