1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione

C20H21Cl3N2O2S3 — CID 58690778

IUPAC1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(=C2Sc3ccc(C(Cl)(Cl)Cl)cc3S2)C(=O)N(CCCC)C1=S
InChIInChI=1S/C20H21Cl3N2O2S3/c1-3-5-9-24-16(26)15(17(27)25(19(24)28)10-6-4-2)18-29-13-8-7-12(20(21,22)23)11-14(13)30-18/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyMOQWJYSAHSDULC-UHFFFAOYSA-N
MW523.96 g/mol
LogP6.48
Rot. Bonds6

About 1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione

1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione (PubChem CID 58690778) has the molecular formula C20H21Cl3N2O2S3 and a molecular weight of 523.96 g/mol. Its IUPAC name is 1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione
PubChem CID58690778
Molecular FormulaC20H21Cl3N2O2S3
Molecular Weight523.96 g/mol
Exact Mass521.98
IUPAC Name1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(=C2Sc3ccc(C(Cl)(Cl)Cl)cc3S2)C(=O)N(CCCC)C1=S
InChIInChI=1S/C20H21Cl3N2O2S3/c1-3-5-9-24-16(26)15(17(27)25(19(24)28)10-6-4-2)18-29-13-8-7-12(20(21,22)23)11-14(13)30-18/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyMOQWJYSAHSDULC-UHFFFAOYSA-N
XLogP6.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.96
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Related Compounds

1,3-dibutyl-5-(5-phenoxy-1,3-benzodithiol-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 58690636
5-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 20615551
5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 58690684
1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione
CID 86042551
5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 58971887
(5Z)-3-butyl-5-[(3-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 20834404
(5Z)-3-butyl-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 176596884
(5Z)-3-butyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145508
(5Z)-3-butyl-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145727
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
(5E)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060201
(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139233

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione (CID 58690778) is 1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione is CCCCN1C(=O)C(=C2Sc3ccc(C(Cl)(Cl)Cl)cc3S2)C(=O)N(CCCC)C1=S.
What is the InChIKey of 1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione?
The InChIKey is MOQWJYSAHSDULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O2S3/c1-3-5-9-24-16(26)15(17(27)25(19(24)28)10-6-4-2)18-29-13-8-7-12(20(21,22)23)11-14(13)30-18/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione?
1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione has a molecular weight of 523.96 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 58690778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).