3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one

C13H15N5O2S — CID 177470253

IUPAC3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESCN1C(=O)N(C)C2C1NC(=S)N2/N=C/c1ccccc1O
InChIInChI=1S/C13H15N5O2S/c1-16-10-11(17(2)13(16)20)18(12(21)15-10)14-7-8-5-3-4-6-9(8)19/h3-7,10-11,19H,1-2H3,(H,15,21)/b14-7+
InChIKeyKRAAZJXLIKYDQH-VGOFMYFVSA-N
MW305.36 g/mol
LogP0.57
Rot. Bonds2

About 3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one

3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one (PubChem CID 177470253) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one.

Molecular Properties

Compound Name3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
PubChem CID177470253
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESCN1C(=O)N(C)C2C1NC(=S)N2/N=C/c1ccccc1O
InChIInChI=1S/C13H15N5O2S/c1-16-10-11(17(2)13(16)20)18(12(21)15-10)14-7-8-5-3-4-6-9(8)19/h3-7,10-11,19H,1-2H3,(H,15,21)/b14-7+
InChIKeyKRAAZJXLIKYDQH-VGOFMYFVSA-N
XLogP0.57
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The IUPAC name of 3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one (CID 177470253) is 3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one.
What is the SMILES notation for 3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The canonical SMILES for 3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one is CN1C(=O)N(C)C2C1NC(=S)N2/N=C/c1ccccc1O.
What is the InChIKey of 3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The InChIKey is KRAAZJXLIKYDQH-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-16-10-11(17(2)13(16)20)18(12(21)15-10)14-7-8-5-3-4-6-9(8)19/h3-7,10-11,19H,1-2H3,(H,15,21)/b14-7+.
What are the key properties of 3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one has a molecular weight of 305.36 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one is sourced from PubChem (CID 177470253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).