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

C14H17N5O3S — CID 171131271

IUPAC3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESCOc1cccc(C=NN2C(=S)NC3C2N(C)C(=O)N3C)c1O
InChIInChI=1S/C14H17N5O3S/c1-17-11-12(18(2)14(17)21)19(13(23)16-11)15-7-8-5-4-6-9(22-3)10(8)20/h4-7,11-12,20H,1-3H3,(H,16,23)
InChIKeyMHOFXQFWBAVWLA-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.57
Rot. Bonds3

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

3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one (PubChem CID 171131271) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
PubChem CID171131271
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESCOc1cccc(C=NN2C(=S)NC3C2N(C)C(=O)N3C)c1O
InChIInChI=1S/C14H17N5O3S/c1-17-11-12(18(2)14(17)21)19(13(23)16-11)15-7-8-5-4-6-9(22-3)10(8)20/h4-7,11-12,20H,1-3H3,(H,16,23)
InChIKeyMHOFXQFWBAVWLA-UHFFFAOYSA-N
XLogP0.57
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The IUPAC name of 3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one (CID 171131271) is 3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one.
What is the SMILES notation for 3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The canonical SMILES for 3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one is COc1cccc(C=NN2C(=S)NC3C2N(C)C(=O)N3C)c1O.
What is the InChIKey of 3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
The InChIKey is MHOFXQFWBAVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-17-11-12(18(2)14(17)21)19(13(23)16-11)15-7-8-5-4-6-9(22-3)10(8)20/h4-7,11-12,20H,1-3H3,(H,16,23).
What are the key properties of 3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one?
3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one has a molecular weight of 335.39 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethyl-2-sulfanylidene-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one is sourced from PubChem (CID 171131271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).