2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile

C23H18N4O2S — CID 3985870

IUPAC2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
SMILESCc1cccc(N2C(=O)C(=Cc3cn(CC#N)c4ccccc34)C(=O)NC2=S)c1C
InChIInChI=1S/C23H18N4O2S/c1-14-6-5-9-19(15(14)2)27-22(29)18(21(28)25-23(27)30)12-16-13-26(11-10-24)20-8-4-3-7-17(16)20/h3-9,12-13H,11H2,1-2H3,(H,25,28,30)
InChIKeyQSIQFTUHVCJQPC-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.61
Rot. Bonds3

About 2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile

2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile (PubChem CID 3985870) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
PubChem CID3985870
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
SMILESCc1cccc(N2C(=O)C(=Cc3cn(CC#N)c4ccccc34)C(=O)NC2=S)c1C
InChIInChI=1S/C23H18N4O2S/c1-14-6-5-9-19(15(14)2)27-22(29)18(21(28)25-23(27)30)12-16-13-26(11-10-24)20-8-4-3-7-17(16)20/h3-9,12-13H,11H2,1-2H3,(H,25,28,30)
InChIKeyQSIQFTUHVCJQPC-UHFFFAOYSA-N
XLogP3.61
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.61
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-(2,3-dimethylphenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126133650
2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 126383659
2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124550805
(5E)-1-(2-methylphenyl)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242546
1-(2,4-dimethylphenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1006195
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126075286
methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372308
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108199
1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71966953
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126072838
2-[3-[[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 1006105
(5E)-1-(2,3-dimethylphenyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126135378

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile (CID 3985870) is 2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile is Cc1cccc(N2C(=O)C(=Cc3cn(CC#N)c4ccccc34)C(=O)NC2=S)c1C.
What is the InChIKey of 2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile?
The InChIKey is QSIQFTUHVCJQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-14-6-5-9-19(15(14)2)27-22(29)18(21(28)25-23(27)30)12-16-13-26(11-10-24)20-8-4-3-7-17(16)20/h3-9,12-13H,11H2,1-2H3,(H,25,28,30).
What are the key properties of 2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile?
2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile has a molecular weight of 414.49 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 3985870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).