1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H27N3O2S — CID 3791429

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCn1cc(C=C2C(=O)NC(=S)N(CCC3=CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C24H27N3O2S/c1-2-13-26-16-18(19-10-6-7-11-21(19)26)15-20-22(28)25-24(30)27(23(20)29)14-12-17-8-4-3-5-9-17/h6-8,10-11,15-16H,2-5,9,12-14H2,1H3,(H,25,28,30)
InChIKeySXXIOXGIOMXHHD-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.57
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3791429) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3791429
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCn1cc(C=C2C(=O)NC(=S)N(CCC3=CCCCC3)C2=O)c2ccccc21
InChIInChI=1S/C24H27N3O2S/c1-2-13-26-16-18(19-10-6-7-11-21(19)26)15-20-22(28)25-24(30)27(23(20)29)14-12-17-8-4-3-5-9-17/h6-8,10-11,15-16H,2-5,9,12-14H2,1H3,(H,25,28,30)
InChIKeySXXIOXGIOMXHHD-UHFFFAOYSA-N
XLogP4.57
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.57
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': 'isolated_alkene', '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

(5Z)-1-cyclopropyl-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1390711
1-(4-methylphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3827109
(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1402620
(5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 876351
(5E)-1-(2-methoxyphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1399979
5-[(1-benzylindol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347542
(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1400750
(5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188794
(5E)-1-ethyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6525642
1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970238
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 126396978
N-cyclopropyl-2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 2186603

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3791429) is 1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCn1cc(C=C2C(=O)NC(=S)N(CCC3=CCCCC3)C2=O)c2ccccc21.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SXXIOXGIOMXHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-2-13-26-16-18(19-10-6-7-11-21(19)26)15-20-22(28)25-24(30)27(23(20)29)14-12-17-8-4-3-5-9-17/h6-8,10-11,15-16H,2-5,9,12-14H2,1H3,(H,25,28,30).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 421.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3791429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).