12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C14H18N4O2S — CID 950202

IUPAC12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(C)=NNc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3
InChIInChI=1S/C14H18N4O2S/c1-7(2)17-18-13-15-11(19)10-8-5-14(3,4)20-6-9(8)21-12(10)16-13/h5-6H2,1-4H3,(H2,15,16,18,19)
InChIKeyMBYMYVJNLMCSPU-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.64
Rot. Bonds2

About 12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 950202) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID950202
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(C)=NNc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3
InChIInChI=1S/C14H18N4O2S/c1-7(2)17-18-13-15-11(19)10-8-5-14(3,4)20-6-9(8)21-12(10)16-13/h5-6H2,1-4H3,(H2,15,16,18,19)
InChIKeyMBYMYVJNLMCSPU-UHFFFAOYSA-N
XLogP2.64
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 950202) is 12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC(C)=NNc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3.
What is the InChIKey of 12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is MBYMYVJNLMCSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-7(2)17-18-13-15-11(19)10-8-5-14(3,4)20-6-9(8)21-12(10)16-13/h5-6H2,1-4H3,(H2,15,16,18,19).
What are the key properties of 12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 306.39 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-5-(2-propan-2-ylidenehydrazinyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 950202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).