5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H21N3O2S — CID 3715102

IUPAC5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1CCc2cc(C=C3C(=O)NC(=S)N(C)C3=O)ccc21
InChIInChI=1S/C18H21N3O2S/c1-3-4-8-21-9-7-13-10-12(5-6-15(13)21)11-14-16(22)19-18(24)20(2)17(14)23/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,22,24)
InChIKeyDWRXCUWNJZTRFS-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.11
Rot. Bonds4

About 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3715102) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3715102
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1CCc2cc(C=C3C(=O)NC(=S)N(C)C3=O)ccc21
InChIInChI=1S/C18H21N3O2S/c1-3-4-8-21-9-7-13-10-12(5-6-15(13)21)11-14-16(22)19-18(24)20(2)17(14)23/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,22,24)
InChIKeyDWRXCUWNJZTRFS-UHFFFAOYSA-N
XLogP2.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.11
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': 'anil_di_alk_B(251)', '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'}

Analyze 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3692458
5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5142643
5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
CID 3805219
4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574437
5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 4639445
2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 22269767
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59464788
(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50860050
5-[(1-ethyl-2,3-dihydroindol-5-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3545424
(5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99885219
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6364461

Frequently Asked Questions

What is the IUPAC name of 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3715102) is 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCN1CCc2cc(C=C3C(=O)NC(=S)N(C)C3=O)ccc21.
What is the InChIKey of 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DWRXCUWNJZTRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-4-8-21-9-7-13-10-12(5-6-15(13)21)11-14-16(22)19-18(24)20(2)17(14)23/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,22,24).
What are the key properties of 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 343.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3715102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).