benzhydrylbenzene;carbamoylurea;isocyanic acid

C24H24N6O5 — CID 174949846

IUPACbenzhydrylbenzene;carbamoylurea;isocyanic acid
SMILESN=C=O.N=C=O.N=C=O.NC(=O)NC(N)=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16.C2H5N3O2.3CHNO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(6)5-2(4)7;3*2-1-3/h1-15,19H;(H5,3,4,5,6,7);3*2H
InChIKeyCMQCOJLAYORQEF-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.30
Rot. Bonds3

About benzhydrylbenzene;carbamoylurea;isocyanic acid

benzhydrylbenzene;carbamoylurea;isocyanic acid (PubChem CID 174949846) has the molecular formula C24H24N6O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is benzhydrylbenzene;carbamoylurea;isocyanic acid.

Molecular Properties

Compound Namebenzhydrylbenzene;carbamoylurea;isocyanic acid
PubChem CID174949846
Molecular FormulaC24H24N6O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Namebenzhydrylbenzene;carbamoylurea;isocyanic acid
SMILESN=C=O.N=C=O.N=C=O.NC(=O)NC(N)=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16.C2H5N3O2.3CHNO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(6)5-2(4)7;3*2-1-3/h1-15,19H;(H5,3,4,5,6,7);3*2H
InChIKeyCMQCOJLAYORQEF-UHFFFAOYSA-N
XLogP3.30
TPSA220.97 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzhydrylbenzene;carbamoylurea;isocyanic acid 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

benzhydrylbenzene;isocyanic acid
CID 172798878
carbamoylurea;isocyanic acid;oxalonitrile
CID 174975080
benzhydrylbenzene triisocyanate
CID 21225664
dichloromethylbenzene;isocyanic acid
CID 88815786
dichloromethylbenzene;isocyanic acid
CID 88845451
isocyanic acid;1-phenylethylbenzene
CID 172750897
1-phenylethyl N-carbamoylcarbamate
CID 3027881
(2R)-2-(benzhydrylamino)-N-carbamoyl-2-phenylacetamide
CID 8596163
3-amino-N-carbamoyl-2-methyl-3-phenylpropanamide
CID 80552689
carbamic acid;isocyanic acid;toluene;hydrochloride
CID 173096600
azane;benzhydrylbenzene
CID 70581647
lithium benzhydrylbenzene
CID 18381038

Frequently Asked Questions

What is the IUPAC name of benzhydrylbenzene;carbamoylurea;isocyanic acid?
The IUPAC name of benzhydrylbenzene;carbamoylurea;isocyanic acid (CID 174949846) is benzhydrylbenzene;carbamoylurea;isocyanic acid.
What is the SMILES notation for benzhydrylbenzene;carbamoylurea;isocyanic acid?
The canonical SMILES for benzhydrylbenzene;carbamoylurea;isocyanic acid is N=C=O.N=C=O.N=C=O.NC(=O)NC(N)=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylbenzene;carbamoylurea;isocyanic acid?
The InChIKey is CMQCOJLAYORQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16.C2H5N3O2.3CHNO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(6)5-2(4)7;3*2-1-3/h1-15,19H;(H5,3,4,5,6,7);3*2H.
What are the key properties of benzhydrylbenzene;carbamoylurea;isocyanic acid?
benzhydrylbenzene;carbamoylurea;isocyanic acid has a molecular weight of 476.49 g/mol, XLogP of 3.30, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylbenzene;carbamoylurea;isocyanic acid is sourced from PubChem (CID 174949846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).