carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium

C14H19I2N4O3Y- — CID 162051104

IUPACcarbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium
SMILESCNC(=O)NC1C(=O)N(C)c2ccccc2N(C)C1=O.II.[CH3-].[Y]
InChIInChI=1S/C13H16N4O3.CH3.I2.Y/c1-14-13(20)15-10-11(18)16(2)8-6-4-5-7-9(8)17(3)12(10)19;;1-2;/h4-7,10H,1-3H3,(H2,14,15,20);1H3;;/q;-1;;
InChIKeyCNJAPWDBSPLJGT-UHFFFAOYSA-N
MW634.05 g/mol
LogP2.14
Rot. Bonds1

About carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium

carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium (PubChem CID 162051104) has the molecular formula C14H19I2N4O3Y- and a molecular weight of 634.05 g/mol. Its IUPAC name is carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium.

Molecular Properties

Compound Namecarbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium
PubChem CID162051104
Molecular FormulaC14H19I2N4O3Y-
Molecular Weight634.05 g/mol
Exact Mass633.86
IUPAC Namecarbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium
SMILESCNC(=O)NC1C(=O)N(C)c2ccccc2N(C)C1=O.II.[CH3-].[Y]
InChIInChI=1S/C13H16N4O3.CH3.I2.Y/c1-14-13(20)15-10-11(18)16(2)8-6-4-5-7-9(8)17(3)12(10)19;;1-2;/h4-7,10H,1-3H3,(H2,14,15,20);1H3;;/q;-1;;
InChIKeyCNJAPWDBSPLJGT-UHFFFAOYSA-N
XLogP2.14
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.05
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium with MolForge

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Related Compounds

1-(1-methyl-2-oxo-3H-indol-3-yl)-3-(4-methylphenyl)urea
CID 140967408
3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
CID 22312383
N-[2-(2-hydroxyethoxy)ethyl]-N'-(1-methyl-2-oxo-3H-indol-3-yl)oxamide
CID 51043505
argon;ethane;1-(5-ethyl-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3-methylurea
CID 159405700
3-(2-hydroxyethylamino)-1-methyl-3H-indol-2-one
CID 82236769
N-benzyl-N'-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]oxamide
CID 40946997
ethane;1-methyl-3-[1-methyl-3-(methylcarbamoylamino)-2-oxoindol-3-yl]urea
CID 54082692
4-chloro-1-methyl-3-(methylamino)-3H-indol-2-one
CID 82234661
N-[2-(dimethylamino)ethyl]-N'-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]oxamide
CID 51973716
3-(3-hydroxypropylamino)-1-methyl-3H-indol-2-one
CID 82238882
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 76575997

Frequently Asked Questions

What is the IUPAC name of carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium?
The IUPAC name of carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium (CID 162051104) is carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium.
What is the SMILES notation for carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium?
The canonical SMILES for carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium is CNC(=O)NC1C(=O)N(C)c2ccccc2N(C)C1=O.II.[CH3-].[Y].
What is the InChIKey of carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium?
The InChIKey is CNJAPWDBSPLJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3.CH3.I2.Y/c1-14-13(20)15-10-11(18)16(2)8-6-4-5-7-9(8)17(3)12(10)19;;1-2;/h4-7,10H,1-3H3,(H2,14,15,20);1H3;;/q;-1;;.
What are the key properties of carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium?
carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium has a molecular weight of 634.05 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-(1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-methylurea;molecular iodine;yttrium is sourced from PubChem (CID 162051104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).