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

C17H18N2O2S3 — CID 20615551

IUPAC5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=C2Sc3ccc(C(C)(C)C)cc3S2)C(=O)N(C)C1=S
InChIInChI=1S/C17H18N2O2S3/c1-17(2,3)9-6-7-10-11(8-9)24-15(23-10)12-13(20)18(4)16(22)19(5)14(12)21/h6-8H,1-5H3
InChIKeyDIWJBJAGYOWMCH-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.61
Rot. Bonds

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

5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 20615551) has the molecular formula C17H18N2O2S3 and a molecular weight of 378.54 g/mol. Its IUPAC name is 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID20615551
Molecular FormulaC17H18N2O2S3
Molecular Weight378.54 g/mol
Exact Mass378.05
IUPAC Name5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=C2Sc3ccc(C(C)(C)C)cc3S2)C(=O)N(C)C1=S
InChIInChI=1S/C17H18N2O2S3/c1-17(2,3)9-6-7-10-11(8-9)24-15(23-10)12-13(20)18(4)16(22)19(5)14(12)21/h6-8H,1-5H3
InChIKeyDIWJBJAGYOWMCH-UHFFFAOYSA-N
XLogP3.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.61
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-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 20615551) is 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=C2Sc3ccc(C(C)(C)C)cc3S2)C(=O)N(C)C1=S.
What is the InChIKey of 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DIWJBJAGYOWMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S3/c1-17(2,3)9-6-7-10-11(8-9)24-15(23-10)12-13(20)18(4)16(22)19(5)14(12)21/h6-8H,1-5H3.
What are the key properties of 5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 378.54 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 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)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 20615551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).