5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H19N3O4S3 — CID 58690684

IUPAC5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc2c(c1)SC(=C1C(=O)N(CCO)C(=S)N(CCO)C1=O)S2
InChIInChI=1S/C17H19N3O4S3/c1-18(2)10-3-4-11-12(9-10)27-16(26-11)13-14(23)19(5-7-21)17(25)20(6-8-22)15(13)24/h3-4,9,21-22H,5-8H2,1-2H3
InChIKeyPPIGLUXGCVCWFR-UHFFFAOYSA-N
MW425.56 g/mol
LogP1.10
Rot. Bonds5

About 5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 58690684) has the molecular formula C17H19N3O4S3 and a molecular weight of 425.56 g/mol. Its IUPAC name is 5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID58690684
Molecular FormulaC17H19N3O4S3
Molecular Weight425.56 g/mol
Exact Mass425.05
IUPAC Name5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc2c(c1)SC(=C1C(=O)N(CCO)C(=S)N(CCO)C1=O)S2
InChIInChI=1S/C17H19N3O4S3/c1-18(2)10-3-4-11-12(9-10)27-16(26-11)13-14(23)19(5-7-21)17(25)20(6-8-22)15(13)24/h3-4,9,21-22H,5-8H2,1-2H3
InChIKeyPPIGLUXGCVCWFR-UHFFFAOYSA-N
XLogP1.10
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione
CID 58690778
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
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
3-[3-(dimethylamino)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556942
1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59306542
3-(2-hydroxyethyl)-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one
CID 39855331
3,7-bis(dimethylamino)phenothiazine-10-carbonyl chloride
CID 23558007
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3459384
N,N,7,10-tetramethylphenothiazin-3-amine
CID 162186059
4-[5-[[4-(dimethylamino)-2-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654908

Frequently Asked Questions

What is the IUPAC name of 5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 58690684) is 5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)c1ccc2c(c1)SC(=C1C(=O)N(CCO)C(=S)N(CCO)C1=O)S2.
What is the InChIKey of 5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PPIGLUXGCVCWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S3/c1-18(2)10-3-4-11-12(9-10)27-16(26-11)13-14(23)19(5-7-21)17(25)20(6-8-22)15(13)24/h3-4,9,21-22H,5-8H2,1-2H3.
What are the key properties of 5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 425.56 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(dimethylamino)-1,3-benzodithiol-2-ylidene]-1,3-bis(2-hydroxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 58690684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).