2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine

C11H18N2O2S2 — CID 115090067

IUPAC2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine
SMILESCC(CN)c1cnc(CC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H18N2O2S2/c1-8(5-12)10-6-13-11(16-10)4-9-2-3-17(14,15)7-9/h6,8-9H,2-5,7,12H2,1H3
InChIKeyKEKKBMCUJABXJH-UHFFFAOYSA-N
MW274.41 g/mol
LogP1.18
Rot. Bonds4

About 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine

2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine (PubChem CID 115090067) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine
PubChem CID115090067
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine
SMILESCC(CN)c1cnc(CC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H18N2O2S2/c1-8(5-12)10-6-13-11(16-10)4-9-2-3-17(14,15)7-9/h6,8-9H,2-5,7,12H2,1H3
InChIKeyKEKKBMCUJABXJH-UHFFFAOYSA-N
XLogP1.18
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol
CID 115090223
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115090109
1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-5-yl]ethanol
CID 115091052
2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 115090145
2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
CID 115091065
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol
CID 115085191
2-(azetidin-3-ylmethyl)-5-propan-2-yl-1,3-thiazole
CID 105450257
2-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]propan-1-amine
CID 115089931
[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-4-yl]methanol
CID 115087903
2-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol
CID 115090233
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115087981
2-[2-(thiolan-2-yl)-1,3-thiazol-5-yl]propan-1-amine
CID 115090515

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine (CID 115090067) is 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine is CC(CN)c1cnc(CC2CCS(=O)(=O)C2)s1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine?
The InChIKey is KEKKBMCUJABXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-8(5-12)10-6-13-11(16-10)4-9-2-3-17(14,15)7-9/h6,8-9H,2-5,7,12H2,1H3.
What are the key properties of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine?
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine has a molecular weight of 274.41 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine is sourced from PubChem (CID 115090067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).