3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine

C9H14N2O2S2 — CID 63654993

IUPAC3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
SMILESCC1(NCc2nccs2)CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O2S2/c1-9(2-5-15(12,13)7-9)11-6-8-10-3-4-14-8/h3-4,11H,2,5-7H2,1H3
InChIKeyWYYHUJOEELSWQT-UHFFFAOYSA-N
MW246.36 g/mol
LogP0.81
Rot. Bonds3

About 3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine

3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine (PubChem CID 63654993) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
PubChem CID63654993
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
SMILESCC1(NCc2nccs2)CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O2S2/c1-9(2-5-15(12,13)7-9)11-6-8-10-3-4-14-8/h3-4,11H,2,5-7H2,1H3
InChIKeyWYYHUJOEELSWQT-UHFFFAOYSA-N
XLogP0.81
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine
CID 62957012
3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine
CID 43780137
1,1-dioxo-N-propyl-3-(1,3-thiazol-2-yl)thiolan-3-amine
CID 63166254
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 83086859
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424910
2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679743
N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424919
N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 103952668
(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 129364703
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424917
1-(1,3-thiazol-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 82238390
N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679696

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine?
The IUPAC name of 3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine (CID 63654993) is 3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for 3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for 3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine is CC1(NCc2nccs2)CCS(=O)(=O)C1.
What is the InChIKey of 3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine?
The InChIKey is WYYHUJOEELSWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-9(2-5-15(12,13)7-9)11-6-8-10-3-4-14-8/h3-4,11H,2,5-7H2,1H3.
What are the key properties of 3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine?
3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine has a molecular weight of 246.36 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 63654993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).