5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H14N2O2S3 — CID 58690776

IUPAC5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)(C)c1ccc2c(c1)SC(=C1C(=O)NC(=S)NC1=O)S2
InChIInChI=1S/C15H14N2O2S3/c1-15(2,3)7-4-5-8-9(6-7)22-13(21-8)10-11(18)16-14(20)17-12(10)19/h4-6H,1-3H3,(H2,16,17,18,19,20)
InChIKeyCIINQJABNBNHJP-UHFFFAOYSA-N
MW350.49 g/mol
LogP2.92
Rot. Bonds

About 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 58690776) has the molecular formula C15H14N2O2S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID58690776
Molecular FormulaC15H14N2O2S3
Molecular Weight350.49 g/mol
Exact Mass350.02
IUPAC Name5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)(C)c1ccc2c(c1)SC(=C1C(=O)NC(=S)NC1=O)S2
InChIInChI=1S/C15H14N2O2S3/c1-15(2,3)7-4-5-8-9(6-7)22-13(21-8)10-11(18)16-14(20)17-12(10)19/h4-6H,1-3H3,(H2,16,17,18,19,20)
InChIKeyCIINQJABNBNHJP-UHFFFAOYSA-N
XLogP2.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 58690776) is 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)(C)c1ccc2c(c1)SC(=C1C(=O)NC(=S)NC1=O)S2.
What is the InChIKey of 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CIINQJABNBNHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S3/c1-15(2,3)7-4-5-8-9(6-7)22-13(21-8)10-11(18)16-14(20)17-12(10)19/h4-6H,1-3H3,(H2,16,17,18,19,20).
What are the key properties of 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 350.49 g/mol, XLogP of 2.92, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 58690776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).