N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine

C9H13F2N3O2S — CID 43088501

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nccn2C(F)F)C1
InChIInChI=1S/C9H13F2N3O2S/c10-9(11)14-3-2-12-8(14)5-13-7-1-4-17(15,16)6-7/h2-3,7,9,13H,1,4-6H2
InChIKeyCJDLEGVVCSWIAA-UHFFFAOYSA-N
MW265.28 g/mol
LogP0.55
Rot. Bonds4

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 43088501) has the molecular formula C9H13F2N3O2S and a molecular weight of 265.28 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID43088501
Molecular FormulaC9H13F2N3O2S
Molecular Weight265.28 g/mol
Exact Mass265.07
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nccn2C(F)F)C1
InChIInChI=1S/C9H13F2N3O2S/c10-9(11)14-3-2-12-8(14)5-13-7-1-4-17(15,16)6-7/h2-3,7,9,13H,1,4-6H2
InChIKeyCJDLEGVVCSWIAA-UHFFFAOYSA-N
XLogP0.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine (CID 43088501) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCc2nccn2C(F)F)C1.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is CJDLEGVVCSWIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2S/c10-9(11)14-3-2-12-8(14)5-13-7-1-4-17(15,16)6-7/h2-3,7,9,13H,1,4-6H2.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 265.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43088501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).