1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane

C14H21N5O2 — CID 20543515

IUPAC1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane
SMILESCN=C=O.CNC(=O)N(C)/C(N)=N/c1c(C)cccc1C
InChIInChI=1S/C12H18N4O.C2H3NO/c1-8-6-5-7-9(2)10(8)15-11(13)16(4)12(17)14-3;1-3-2-4/h5-7H,1-4H3,(H2,13,15)(H,14,17);1H3
InChIKeyKVPMEIXKRTUVCR-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.47
Rot. Bonds1

About 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane

1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane (PubChem CID 20543515) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane.

Molecular Properties

Compound Name1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane
PubChem CID20543515
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane
SMILESCN=C=O.CNC(=O)N(C)/C(N)=N/c1c(C)cccc1C
InChIInChI=1S/C12H18N4O.C2H3NO/c1-8-6-5-7-9(2)10(8)15-11(13)16(4)12(17)14-3;1-3-2-4/h5-7H,1-4H3,(H2,13,15)(H,14,17);1H3
InChIKeyKVPMEIXKRTUVCR-UHFFFAOYSA-N
XLogP1.47
TPSA100.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,2,3-trimethylguanidine
CID 20543789
1,1-dibenzyl-3-[N'-(2,6-dimethylphenyl)carbamimidoyl]urea
CID 135689284
2-(2,6-dimethylphenyl)guanidine chloride
CID 20543534
1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane
CID 135689292
1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea
CID 135689317
1,3-dimethyl-1-[(2-methylphenyl)methyl]urea
CID 23563161
2-isocyanato-3-methylphenol
CID 45082878
methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide
CID 45108865
1-(diaminomethylideneamino)-2-(2,6-dimethylphenyl)guanidine
CID 175773289
methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate
CID 137436477
3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride
CID 141084680
N,3-dimethyl-2-(methylideneamino)benzamide
CID 135267076

Frequently Asked Questions

What is the IUPAC name of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane?
The IUPAC name of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane (CID 20543515) is 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane.
What is the SMILES notation for 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane?
The canonical SMILES for 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane is CN=C=O.CNC(=O)N(C)/C(N)=N/c1c(C)cccc1C.
What is the InChIKey of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane?
The InChIKey is KVPMEIXKRTUVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O.C2H3NO/c1-8-6-5-7-9(2)10(8)15-11(13)16(4)12(17)14-3;1-3-2-4/h5-7H,1-4H3,(H2,13,15)(H,14,17);1H3.
What are the key properties of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane?
1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane has a molecular weight of 291.36 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-1,3-dimethylurea;methylimino(oxo)methane is sourced from PubChem (CID 20543515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).