N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten

C15H21F2N2O3SW- — CID 171846804

IUPACN-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten
SMILESCC.CS.O=C1CCC(NC(=O)C2=CCC(F)C(F)=[C-]2)C(=O)N1.[W]
InChIInChI=1S/C12H11F2N2O3.C2H6.CH4S.W/c13-7-2-1-6(5-8(7)14)11(18)15-9-3-4-10(17)16-12(9)19;2*1-2;/h1,7,9H,2-4H2,(H,15,18)(H,16,17,19);1-2H3;2H,1H3;/q-1;;;
InChIKeyXCIWTPOMIBLTAX-UHFFFAOYSA-N
MW531.25 g/mol
LogP1.80
Rot. Bonds2

About N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten

N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten (PubChem CID 171846804) has the molecular formula C15H21F2N2O3SW- and a molecular weight of 531.25 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten
PubChem CID171846804
Molecular FormulaC15H21F2N2O3SW-
Molecular Weight531.25 g/mol
Exact Mass531.08
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten
SMILESCC.CS.O=C1CCC(NC(=O)C2=CCC(F)C(F)=[C-]2)C(=O)N1.[W]
InChIInChI=1S/C12H11F2N2O3.C2H6.CH4S.W/c13-7-2-1-6(5-8(7)14)11(18)15-9-3-4-10(17)16-12(9)19;2*1-2;/h1,7,9H,2-4H2,(H,15,18)(H,16,17,19);1-2H3;2H,1H3;/q-1;;;
InChIKeyXCIWTPOMIBLTAX-UHFFFAOYSA-N
XLogP1.80
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.25
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)-5-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;tungsten
CID 165136668
4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten
CID 171846820
butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten
CID 166077680
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-methoxycyclohepta-1,3,6-triene-1-carboxamide;tungsten
CID 166077741
N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
N-(2,6-dioxopiperidin-3-yl)-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 166078027
4-(dimethylamino)-N-(2,6-dioxopiperidin-3-yl)-2,6-difluorocyclohepta-1,3,6-triene-1-carboxamide;tungsten
CID 166077672
N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-propan-2-ylbenzamide;ethane
CID 170749929
4-chloro-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide
CID 2363882
2-acetyl-N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 144714237
[4-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]azanium
CID 155583990
N-(2,6-dioxopiperidin-3-yl)-5-fluoropyridine-3-carboxamide
CID 115747901

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten (CID 171846804) is N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten is CC.CS.O=C1CCC(NC(=O)C2=CCC(F)C(F)=[C-]2)C(=O)N1.[W].
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten?
The InChIKey is XCIWTPOMIBLTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N2O3.C2H6.CH4S.W/c13-7-2-1-6(5-8(7)14)11(18)15-9-3-4-10(17)16-12(9)19;2*1-2;/h1,7,9H,2-4H2,(H,15,18)(H,16,17,19);1-2H3;2H,1H3;/q-1;;;.
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten?
N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten has a molecular weight of 531.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten is sourced from PubChem (CID 171846804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).