(5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H23N3O2S — CID 126248561

IUPAC(5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(C)c(N2C(=O)/C(=C/c3cn(C(C)C)c4ccccc34)C(=O)NC2=S)c1
InChIInChI=1S/C24H23N3O2S/c1-14(2)26-13-17(18-7-5-6-8-20(18)26)12-19-22(28)25-24(30)27(23(19)29)21-11-15(3)9-10-16(21)4/h5-14H,1-4H3,(H,25,28,30)/b19-12+
InChIKeyRMJCPVQPGGWZKW-XDHOZWIPSA-N
MW417.53 g/mol
LogP4.67
Rot. Bonds3

About (5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126248561) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126248561
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name(5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(C)c(N2C(=O)/C(=C/c3cn(C(C)C)c4ccccc34)C(=O)NC2=S)c1
InChIInChI=1S/C24H23N3O2S/c1-14(2)26-13-17(18-7-5-6-8-20(18)26)12-19-22(28)25-24(30)27(23(19)29)21-11-15(3)9-10-16(21)4/h5-14H,1-4H3,(H,25,28,30)/b19-12+
InChIKeyRMJCPVQPGGWZKW-XDHOZWIPSA-N
XLogP4.67
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126246585
(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126238405
1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71966953
1-(2,4-dimethylphenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1006195
(5Z)-1-(2,5-dimethylphenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242821
(5E)-1-(2-methylphenyl)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242546
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-(2,5-dimethylphenyl)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126256773
(5E)-1-(2,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239680
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126252599
5-[(1-methylindol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1410188
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236156

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126248561) is (5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(C)c(N2C(=O)/C(=C/c3cn(C(C)C)c4ccccc34)C(=O)NC2=S)c1.
What is the InChIKey of (5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RMJCPVQPGGWZKW-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-14(2)26-13-17(18-7-5-6-8-20(18)26)12-19-22(28)25-24(30)27(23(19)29)21-11-15(3)9-10-16(21)4/h5-14H,1-4H3,(H,25,28,30)/b19-12+.
What are the key properties of (5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 417.53 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,5-dimethylphenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126248561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).