5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H24N2O2S3 — CID 89234325

IUPAC5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C2SC3=C(CCC(C(C)(C)C)=C3)S2)C(=O)N(CC)C1=S
InChIInChI=1S/C19H24N2O2S3/c1-6-20-15(22)14(16(23)21(7-2)18(20)24)17-25-12-9-8-11(19(3,4)5)10-13(12)26-17/h10H,6-9H2,1-5H3
InChIKeyQBELNCLJOGDYOO-UHFFFAOYSA-N
MW408.61 g/mol
LogP4.65
Rot. Bonds2

About 5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 89234325) has the molecular formula C19H24N2O2S3 and a molecular weight of 408.61 g/mol. Its IUPAC name is 5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID89234325
Molecular FormulaC19H24N2O2S3
Molecular Weight408.61 g/mol
Exact Mass408.10
IUPAC Name5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C2SC3=C(CCC(C(C)(C)C)=C3)S2)C(=O)N(CC)C1=S
InChIInChI=1S/C19H24N2O2S3/c1-6-20-15(22)14(16(23)21(7-2)18(20)24)17-25-12-9-8-11(19(3,4)5)10-13(12)26-17/h10H,6-9H2,1-5H3
InChIKeyQBELNCLJOGDYOO-UHFFFAOYSA-N
XLogP4.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.65
H-Bond Donors ≤ 50
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-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 89234325) is 5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C2SC3=C(CCC(C(C)(C)C)=C3)S2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QBELNCLJOGDYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S3/c1-6-20-15(22)14(16(23)21(7-2)18(20)24)17-25-12-9-8-11(19(3,4)5)10-13(12)26-17/h10H,6-9H2,1-5H3.
What are the key properties of 5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 408.61 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-6,7-dihydro-1,3-benzodithiol-2-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 89234325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).