N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine

C10H15F2N3O2S — CID 43615241

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2nccn2C(F)F)CC1
InChIInChI=1S/C10H15F2N3O2S/c11-10(12)15-4-3-13-9(15)7-14-8-1-5-18(16,17)6-2-8/h3-4,8,10,14H,1-2,5-7H2
InChIKeyRVOCUFVOWYIXKR-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.94
Rot. Bonds4

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine (PubChem CID 43615241) has the molecular formula C10H15F2N3O2S and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine
PubChem CID43615241
Molecular FormulaC10H15F2N3O2S
Molecular Weight279.31 g/mol
Exact Mass279.09
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2nccn2C(F)F)CC1
InChIInChI=1S/C10H15F2N3O2S/c11-10(12)15-4-3-13-9(15)7-14-8-1-5-18(16,17)6-2-8/h3-4,8,10,14H,1-2,5-7H2
InChIKeyRVOCUFVOWYIXKR-UHFFFAOYSA-N
XLogP0.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.94
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-dioxothian-4-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine (CID 43615241) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCc2nccn2C(F)F)CC1.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine?
The InChIKey is RVOCUFVOWYIXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2S/c11-10(12)15-4-3-13-9(15)7-14-8-1-5-18(16,17)6-2-8/h3-4,8,10,14H,1-2,5-7H2.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,1-dioxothian-4-amine has a molecular weight of 279.31 g/mol, XLogP of 0.94, 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-dioxothian-4-amine is sourced from PubChem (CID 43615241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).