4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione

C20H24N2O2S4 — CID 54407226

IUPAC4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
SMILESCCCCSC=C1C(=O)N(CCc2cccs2)SN(CCc2cccs2)C1=O
InChIInChI=1S/C20H24N2O2S4/c1-2-3-12-25-15-18-19(23)21(10-8-16-6-4-13-26-16)28-22(20(18)24)11-9-17-7-5-14-27-17/h4-7,13-15H,2-3,8-12H2,1H3
InChIKeyVROPTGKHOYJSNM-UHFFFAOYSA-N
MW452.69 g/mol
LogP5.25
Rot. Bonds10

About 4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione

4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione (PubChem CID 54407226) has the molecular formula C20H24N2O2S4 and a molecular weight of 452.69 g/mol. Its IUPAC name is 4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione.

Molecular Properties

Compound Name4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
PubChem CID54407226
Molecular FormulaC20H24N2O2S4
Molecular Weight452.69 g/mol
Exact Mass452.07
IUPAC Name4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
SMILESCCCCSC=C1C(=O)N(CCc2cccs2)SN(CCc2cccs2)C1=O
InChIInChI=1S/C20H24N2O2S4/c1-2-3-12-25-15-18-19(23)21(10-8-16-6-4-13-26-16)28-22(20(18)24)11-9-17-7-5-14-27-17/h4-7,13-15H,2-3,8-12H2,1H3
InChIKeyVROPTGKHOYJSNM-UHFFFAOYSA-N
XLogP5.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-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

4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
CID 57014999
ethane;2-pentylthiophene
CID 143883800
2-butylthiophene;methanamine
CID 143080300
1-ethyl-3-(2-thiophen-2-ylethyl)imidazol-2-one
CID 116624291
methane;2-undecylthiophene
CID 175504380
pentane;2-thiophen-2-ylethanol
CID 70273807
CID 174429682
CID 174429682
4-methyl-2-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-one
CID 86797131
N-butyl-4-thiophen-2-ylbutan-1-amine
CID 60984563
2-(3,3-dimethylheptyl)thiophene
CID 57210788
1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole
CID 71348117
2-(10-thiophen-2-yldecyl)isoindole-1,3-dione
CID 22115174

Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The IUPAC name of 4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione (CID 54407226) is 4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione.
What is the SMILES notation for 4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The canonical SMILES for 4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione is CCCCSC=C1C(=O)N(CCc2cccs2)SN(CCc2cccs2)C1=O.
What is the InChIKey of 4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The InChIKey is VROPTGKHOYJSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S4/c1-2-3-12-25-15-18-19(23)21(10-8-16-6-4-13-26-16)28-22(20(18)24)11-9-17-7-5-14-27-17/h4-7,13-15H,2-3,8-12H2,1H3.
What are the key properties of 4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione has a molecular weight of 452.69 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione is sourced from PubChem (CID 54407226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).