(5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H15N3O2S2 — CID 171592142

IUPAC(5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C\c2ccc(-n3c4ccccc4c4ccccc43)s2)C(=O)NC1=S
InChIInChI=1S/C22H15N3O2S2/c1-24-21(27)16(20(26)23-22(24)28)12-13-10-11-19(29-13)25-17-8-4-2-6-14(17)15-7-3-5-9-18(15)25/h2-12H,1H3,(H,23,26,28)/b16-12-
InChIKeyRGPYTRGKKJCMAJ-VBKFSLOCSA-N
MW417.52 g/mol
LogP4.10
Rot. Bonds2

About (5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 171592142) has the molecular formula C22H15N3O2S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is (5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID171592142
Molecular FormulaC22H15N3O2S2
Molecular Weight417.52 g/mol
Exact Mass417.06
IUPAC Name(5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C\c2ccc(-n3c4ccccc4c4ccccc43)s2)C(=O)NC1=S
InChIInChI=1S/C22H15N3O2S2/c1-24-21(27)16(20(26)23-22(24)28)12-13-10-11-19(29-13)25-17-8-4-2-6-14(17)15-7-3-5-9-18(15)25/h2-12H,1H3,(H,23,26,28)/b16-12-
InChIKeyRGPYTRGKKJCMAJ-VBKFSLOCSA-N
XLogP4.10
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.10
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-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333999
(5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 167153653
5-[(1,2-dimethylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91213032
(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)-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
(5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 876351
1-methyl-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3995461
(5E)-1-methyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333781
(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126395367
(5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione
CID 167162994
5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2929860

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 171592142) is (5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C\c2ccc(-n3c4ccccc4c4ccccc43)s2)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RGPYTRGKKJCMAJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H15N3O2S2/c1-24-21(27)16(20(26)23-22(24)28)12-13-10-11-19(29-13)25-17-8-4-2-6-14(17)15-7-3-5-9-18(15)25/h2-12H,1H3,(H,23,26,28)/b16-12-.
What are the key properties of (5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 417.52 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-carbazol-9-ylthiophen-2-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 171592142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).