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

C12H17F3N2O2S2 — CID 106783588

IUPACN-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17F3N2O2S2/c1-2-4-16-10(8-3-5-21(18,19)7-8)9-6-17-11(20-9)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3
InChIKeyADMYQNFMDPPKMN-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.64
Rot. Bonds5

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

N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 106783588) has the molecular formula C12H17F3N2O2S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID106783588
Molecular FormulaC12H17F3N2O2S2
Molecular Weight342.41 g/mol
Exact Mass342.07
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17F3N2O2S2/c1-2-4-16-10(8-3-5-21(18,19)7-8)9-6-17-11(20-9)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3
InChIKeyADMYQNFMDPPKMN-UHFFFAOYSA-N
XLogP2.64
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 106783588) is N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNC(c1cnc(C(F)(F)F)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is ADMYQNFMDPPKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S2/c1-2-4-16-10(8-3-5-21(18,19)7-8)9-6-17-11(20-9)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 342.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106783588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).