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

C13H22N2S3 — CID 113299783

IUPACN-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
SMILESCCC1SCCSC1c1nc(CNC(C)C)cs1
InChIInChI=1S/C13H22N2S3/c1-4-11-12(17-6-5-16-11)13-15-10(8-18-13)7-14-9(2)3/h8-9,11-12,14H,4-7H2,1-3H3
InChIKeyWUXRLUDFFDYRSU-UHFFFAOYSA-N
MW302.53 g/mol
LogP3.94
Rot. Bonds5

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

N-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine (PubChem CID 113299783) has the molecular formula C13H22N2S3 and a molecular weight of 302.53 g/mol. Its IUPAC name is N-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
PubChem CID113299783
Molecular FormulaC13H22N2S3
Molecular Weight302.53 g/mol
Exact Mass302.09
IUPAC NameN-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
SMILESCCC1SCCSC1c1nc(CNC(C)C)cs1
InChIInChI=1S/C13H22N2S3/c1-4-11-12(17-6-5-16-11)13-15-10(8-18-13)7-14-9(2)3/h8-9,11-12,14H,4-7H2,1-3H3
InChIKeyWUXRLUDFFDYRSU-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 79965401
N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
CID 115388779
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)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 107925558
N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine
CID 115388808
methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate
CID 115422679
N-methyl-4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-amine
CID 130632484
N-[(2-propyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 60726594
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-methylbutan-2-amine
CID 115625561
N-[(2-pyrimidin-4-yl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 63986832
N-[[2-[cyclopropyl(methoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 116727916
1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine
CID 115388350

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine (CID 113299783) is N-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine is CCC1SCCSC1c1nc(CNC(C)C)cs1.
What is the InChIKey of N-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine?
The InChIKey is WUXRLUDFFDYRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S3/c1-4-11-12(17-6-5-16-11)13-15-10(8-18-13)7-14-9(2)3/h8-9,11-12,14H,4-7H2,1-3H3.
What are the key properties of N-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine?
N-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine has a molecular weight of 302.53 g/mol, XLogP of 3.94, 5 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)-1,3-thiazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 113299783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).