1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane

C15H23N5O2 — CID 135689292

IUPAC1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)N/C(N)=N/c1c(C)cccc1C
InChIInChI=1S/C12H18N4O.C3H5NO/c1-4-14-12(17)16-11(13)15-10-8(2)6-5-7-9(10)3;1-2-4-3-5/h5-7H,4H2,1-3H3,(H4,13,14,15,16,17);2H2,1H3
InChIKeyIYXYFNDCBIXXSF-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.91
Rot. Bonds3

About 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane

1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane (PubChem CID 135689292) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane.

Molecular Properties

Compound Name1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane
PubChem CID135689292
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)N/C(N)=N/c1c(C)cccc1C
InChIInChI=1S/C12H18N4O.C3H5NO/c1-4-14-12(17)16-11(13)15-10-8(2)6-5-7-9(10)3;1-2-4-3-5/h5-7H,4H2,1-3H3,(H4,13,14,15,16,17);2H2,1H3
InChIKeyIYXYFNDCBIXXSF-UHFFFAOYSA-N
XLogP1.91
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane 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

1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea
CID 135689317
1,1-dibenzyl-3-[N'-(2,6-dimethylphenyl)carbamimidoyl]urea
CID 135689284
1-[N'-(2,6-diethylphenyl)carbamimidoyl]-3-(2,6-dimethylphenyl)urea
CID 135823938
1-(diaminomethylideneamino)-2-(2,6-dimethylphenyl)guanidine
CID 175773289
1-ethyl-3-(4-nitrophenyl)urea;isocyanatoethane
CID 162038032
(2S)-N-(ethylcarbamoyl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 26582952
1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane
CID 20543515
N-(ethylcarbamoyl)benzamide
CID 23273840
2-(2,6-dimethylphenyl)guanidine chloride
CID 20543534
2-(2,6-dimethylphenyl)-1-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 118673274
2-(2-amino-3-methylphenoxy)-N-(ethylcarbamoyl)propanamide
CID 43438016
2-(isocyanatomethyl)-1,3-dimethylbenzene
CID 13257749

Frequently Asked Questions

What is the IUPAC name of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane?
The IUPAC name of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane (CID 135689292) is 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane.
What is the SMILES notation for 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane?
The canonical SMILES for 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane is CCN=C=O.CCNC(=O)N/C(N)=N/c1c(C)cccc1C.
What is the InChIKey of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane?
The InChIKey is IYXYFNDCBIXXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O.C3H5NO/c1-4-14-12(17)16-11(13)15-10-8(2)6-5-7-9(10)3;1-2-4-3-5/h5-7H,4H2,1-3H3,(H4,13,14,15,16,17);2H2,1H3.
What are the key properties of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane?
1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane has a molecular weight of 305.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane is sourced from PubChem (CID 135689292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).