N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine

C11H19N3O2S — CID 50972783

IUPACN-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1nc[nH]c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-3-14(6-11-9(2)12-8-13-11)10-4-5-17(15,16)7-10/h8,10H,3-7H2,1-2H3,(H,12,13)
InChIKeyKQNMPLDZXLUQIF-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.73
Rot. Bonds4

About N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine

N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 50972783) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID50972783
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1nc[nH]c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-3-14(6-11-9(2)12-8-13-11)10-4-5-17(15,16)7-10/h8,10H,3-7H2,1-2H3,(H,12,13)
InChIKeyKQNMPLDZXLUQIF-UHFFFAOYSA-N
XLogP0.73
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (CID 50972783) is N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is CCN(Cc1nc[nH]c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is KQNMPLDZXLUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-3-14(6-11-9(2)12-8-13-11)10-4-5-17(15,16)7-10/h8,10H,3-7H2,1-2H3,(H,12,13).
What are the key properties of N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 257.36 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 50972783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).