N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine

C16H28N2S3 — CID 114363903

IUPACN-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(C2SCCSC2CC)nc1CCC
InChIInChI=1S/C16H28N2S3/c1-4-7-12-14(11-17-8-5-2)21-16(18-12)15-13(6-3)19-9-10-20-15/h13,15,17H,4-11H2,1-3H3
InChIKeyNJHPJBUKUQYVJY-UHFFFAOYSA-N
MW344.62 g/mol
LogP4.89
Rot. Bonds8

About N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 114363903) has the molecular formula C16H28N2S3 and a molecular weight of 344.62 g/mol. Its IUPAC name is N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID114363903
Molecular FormulaC16H28N2S3
Molecular Weight344.62 g/mol
Exact Mass344.14
IUPAC NameN-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(C2SCCSC2CC)nc1CCC
InChIInChI=1S/C16H28N2S3/c1-4-7-12-14(11-17-8-5-2)21-16(18-12)15-13(6-3)19-9-10-20-15/h13,15,17H,4-11H2,1-3H3
InChIKeyNJHPJBUKUQYVJY-UHFFFAOYSA-N
XLogP4.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114364006
N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114365340
N-[[2-(2,2-dimethylcyclopropyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 107925861
N-[[4-ethyl-2-(4-ethylcyclohexyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841421
N-[(2-cyclopropyl-4-propyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine
CID 82432257
N-[[4-ethyl-2-(3-methyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 104842108
N-[[2-(3-methyl-1,4-dithian-2-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368580
N-[[2-(methoxymethyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82432837
N-[[2-(4-ethylmorpholin-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114364019
N-[(2-cyclopropyl-4-propyl-1,3-thiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 82432254
N-[[2-[(dimethylamino)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82432874
N-[(2-cyclohexyl-4-propyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 82432400

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 114363903) is N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(C2SCCSC2CC)nc1CCC.
What is the InChIKey of N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is NJHPJBUKUQYVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S3/c1-4-7-12-14(11-17-8-5-2)21-16(18-12)15-13(6-3)19-9-10-20-15/h13,15,17H,4-11H2,1-3H3.
What are the key properties of N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 344.62 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114363903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).