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

C13H22N2O2S2 — CID 115088841

IUPAC1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1csc(CC2CCCCS2(=O)=O)n1
InChIInChI=1S/C13H22N2O2S2/c1-10(14-2)7-11-9-18-13(15-11)8-12-5-3-4-6-19(12,16)17/h9-10,12,14H,3-8H2,1-2H3
InChIKeyXFZTWSMZVYDZMS-UHFFFAOYSA-N
MW302.46 g/mol
LogP1.80
Rot. Bonds5

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

1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine (PubChem CID 115088841) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine
PubChem CID115088841
Molecular FormulaC13H22N2O2S2
Molecular Weight302.46 g/mol
Exact Mass302.11
IUPAC Name1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1csc(CC2CCCCS2(=O)=O)n1
InChIInChI=1S/C13H22N2O2S2/c1-10(14-2)7-11-9-18-13(15-11)8-12-5-3-4-6-19(12,16)17/h9-10,12,14H,3-8H2,1-2H3
InChIKeyXFZTWSMZVYDZMS-UHFFFAOYSA-N
XLogP1.80
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]ethanamine
CID 115088812
[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 115088665
N-methyl-1-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]propan-2-amine
CID 115088010
N-methyl-1-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]propan-2-amine
CID 115087995
3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
CID 115088740
N-methyl-1-[2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-amine
CID 115089019
1-(1,1-dioxothian-2-yl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104997133
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 115081413
1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol
CID 115088925
1-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]propan-2-ol
CID 115088486
1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine
CID 115086201
1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115088136

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine (CID 115088841) is 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine is CNC(C)Cc1csc(CC2CCCCS2(=O)=O)n1.
What is the InChIKey of 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine?
The InChIKey is XFZTWSMZVYDZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-10(14-2)7-11-9-18-13(15-11)8-12-5-3-4-6-19(12,16)17/h9-10,12,14H,3-8H2,1-2H3.
What are the key properties of 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine?
1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine has a molecular weight of 302.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 115088841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).