(5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H17N3O2S2 — CID 167153653

IUPAC(5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(N(c3ccccc3)c3ccccc3)s2)C(=O)NC1=S
InChIInChI=1S/C22H17N3O2S2/c1-24-21(27)18(20(26)23-22(24)28)14-17-12-13-19(29-17)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3,(H,23,26,28)/b18-14+
InChIKeyLTKZRTVCZONWIL-NBVRZTHBSA-N
MW419.53 g/mol
LogP4.47
Rot. Bonds4

About (5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 167153653) has the molecular formula C22H17N3O2S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID167153653
Molecular FormulaC22H17N3O2S2
Molecular Weight419.53 g/mol
Exact Mass419.08
IUPAC Name(5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(N(c3ccccc3)c3ccccc3)s2)C(=O)NC1=S
InChIInChI=1S/C22H17N3O2S2/c1-24-21(27)18(20(26)23-22(24)28)14-17-12-13-19(29-17)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3,(H,23,26,28)/b18-14+
InChIKeyLTKZRTVCZONWIL-NBVRZTHBSA-N
XLogP4.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

(5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 167153738
(5E)-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333999
(5E)-1-methyl-5-[[5-(N-phenylanilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 164809187
(5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 171592142
5-[[5-(N-(4-chlorophenyl)-4-methylanilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 129154809
2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione
CID 126733935
4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
CID 58203048
1-methyl-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3995461
5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 138700360
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6364461
(5E)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 45042662
2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 137477238

Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 167153653) is (5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C/c2ccc(N(c3ccccc3)c3ccccc3)s2)C(=O)NC1=S.
What is the InChIKey of (5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LTKZRTVCZONWIL-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H17N3O2S2/c1-24-21(27)18(20(26)23-22(24)28)14-17-12-13-19(29-17)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3,(H,23,26,28)/b18-14+.
What are the key properties of (5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 419.53 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 167153653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).