1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C18H14N6O4S — CID 3116899

IUPAC1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(Sc3nnnn3-c3ccccc3)o2)C(=O)N(C)C1=O
InChIInChI=1S/C18H14N6O4S/c1-22-15(25)13(16(26)23(2)18(22)27)10-12-8-9-14(28-12)29-17-19-20-21-24(17)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyZUYUTZJHPVBZIU-UHFFFAOYSA-N
MW410.42 g/mol
LogP1.84
Rot. Bonds4

About 1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3116899) has the molecular formula C18H14N6O4S and a molecular weight of 410.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3116899
Molecular FormulaC18H14N6O4S
Molecular Weight410.42 g/mol
Exact Mass410.08
IUPAC Name1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(Sc3nnnn3-c3ccccc3)o2)C(=O)N(C)C1=O
InChIInChI=1S/C18H14N6O4S/c1-22-15(25)13(16(26)23(2)18(22)27)10-12-8-9-14(28-12)29-17-19-20-21-24(17)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyZUYUTZJHPVBZIU-UHFFFAOYSA-N
XLogP1.84
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3116899) is 1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc(Sc3nnnn3-c3ccccc3)o2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZUYUTZJHPVBZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O4S/c1-22-15(25)13(16(26)23(2)18(22)27)10-12-8-9-14(28-12)29-17-19-20-21-24(17)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 410.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3116899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).