3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine

C12H20N2O2S2 — CID 115088576

IUPAC3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1csc(C2CCCCS2(=O)=O)n1
InChIInChI=1S/C12H20N2O2S2/c1-13-7-4-5-10-9-17-12(14-10)11-6-2-3-8-18(11,15)16/h9,11,13H,2-8H2,1H3
InChIKeyQBDGUGLHWFTOGG-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.93
Rot. Bonds5

About 3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine

3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine (PubChem CID 115088576) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine
PubChem CID115088576
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1csc(C2CCCCS2(=O)=O)n1
InChIInChI=1S/C12H20N2O2S2/c1-13-7-4-5-10-9-17-12(14-10)11-6-2-3-8-18(11,15)16/h9,11,13H,2-8H2,1H3
InChIKeyQBDGUGLHWFTOGG-UHFFFAOYSA-N
XLogP1.93
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.93
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

1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115088406
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanamine
CID 115088417
1-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]propan-2-ol
CID 115088486
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088374
N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine
CID 115087886
3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine
CID 115085926
1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 115088350
N-methyl-3-[2-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propan-1-amine
CID 115088029
2-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 114275580
1-(2-cyclohexyl-1,3-thiazol-4-yl)-N-methylmethanamine
CID 61280857
1-(1,1-dioxothian-2-yl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104997133
N-methyl-3-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-1-amine
CID 115088028

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine (CID 115088576) is 3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine is CNCCCc1csc(C2CCCCS2(=O)=O)n1.
What is the InChIKey of 3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is QBDGUGLHWFTOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-13-7-4-5-10-9-17-12(14-10)11-6-2-3-8-18(11,15)16/h9,11,13H,2-8H2,1H3.
What are the key properties of 3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine?
3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 288.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 115088576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).