1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine

C12H19N3O2S — CID 106562577

IUPAC1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine
SMILESC=CCNc1nc(C)cn1C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19N3O2S/c1-3-6-13-12-14-10(2)9-15(12)11-4-7-18(16,17)8-5-11/h3,9,11H,1,4-8H2,2H3,(H,13,14)
InChIKeyXPFROZTXHIGOAT-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.54
Rot. Bonds4

About 1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine

1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine (PubChem CID 106562577) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine
PubChem CID106562577
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine
SMILESC=CCNc1nc(C)cn1C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19N3O2S/c1-3-6-13-12-14-10(2)9-15(12)11-4-7-18(16,17)8-5-11/h3,9,11H,1,4-8H2,2H3,(H,13,14)
InChIKeyXPFROZTXHIGOAT-UHFFFAOYSA-N
XLogP1.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine (CID 106562577) is 1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine is C=CCNc1nc(C)cn1C1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine?
The InChIKey is XPFROZTXHIGOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-6-13-12-14-10(2)9-15(12)11-4-7-18(16,17)8-5-11/h3,9,11H,1,4-8H2,2H3,(H,13,14).
What are the key properties of 1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine?
1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine has a molecular weight of 269.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-4-methyl-N-prop-2-enylimidazol-2-amine is sourced from PubChem (CID 106562577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).