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

C13H22N2S3 — CID 113459676

IUPACN-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCCc1nc(C2CSCCS2)sc1CNC(C)C
InChIInChI=1S/C13H22N2S3/c1-4-10-11(7-14-9(2)3)18-13(15-10)12-8-16-5-6-17-12/h9,12,14H,4-8H2,1-3H3
InChIKeyCAKZIXFXBUVUGA-UHFFFAOYSA-N
MW302.53 g/mol
LogP3.72
Rot. Bonds5

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

N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 113459676) has the molecular formula C13H22N2S3 and a molecular weight of 302.53 g/mol. Its IUPAC name is N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID113459676
Molecular FormulaC13H22N2S3
Molecular Weight302.53 g/mol
Exact Mass302.09
IUPAC NameN-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCCc1nc(C2CSCCS2)sc1CNC(C)C
InChIInChI=1S/C13H22N2S3/c1-4-10-11(7-14-9(2)3)18-13(15-10)12-8-16-5-6-17-12/h9,12,14H,4-8H2,1-3H3
InChIKeyCAKZIXFXBUVUGA-UHFFFAOYSA-N
XLogP3.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[[4-(2-methylpropyl)-2-(thian-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114369110
N-[[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 79965401
N-[[4-ethyl-2-(thian-2-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 104842194
N-[[2-(3-methyl-1,4-dithian-2-yl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114369087
N-[[4-(2-methylpropyl)-2-(1,4-oxathian-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114369085
N-[[4-propan-2-yl-2-(thiolan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114365463
N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841603
N-[[4-ethyl-2-(3-methyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 104842108
N-[[4-ethyl-2-(4-ethylmorpholin-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841682
N-[[4-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114366499
N-(cyclopropylmethyl)-4-ethyl-N-methyl-5-[(propan-2-ylamino)methyl]-1,3-thiazol-2-amine
CID 55117701

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 113459676) is N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine is CCc1nc(C2CSCCS2)sc1CNC(C)C.
What is the InChIKey of N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is CAKZIXFXBUVUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S3/c1-4-10-11(7-14-9(2)3)18-13(15-10)12-8-16-5-6-17-12/h9,12,14H,4-8H2,1-3H3.
What are the key properties of N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 302.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 113459676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).