1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea

C13H20N4O — CID 135689317

IUPAC1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea
SMILESCc1cccc(C)c1/N=C(\N)NC(=O)NC(C)C
InChIInChI=1S/C13H20N4O/c1-8(2)15-13(18)17-12(14)16-11-9(3)6-5-7-10(11)4/h5-8H,1-4H3,(H4,14,15,16,17,18)
InChIKeyCNNIMVIDOIJTHS-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.96
Rot. Bonds2

About 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea

1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea (PubChem CID 135689317) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea
PubChem CID135689317
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea
SMILESCc1cccc(C)c1/N=C(\N)NC(=O)NC(C)C
InChIInChI=1S/C13H20N4O/c1-8(2)15-13(18)17-12(14)16-11-9(3)6-5-7-10(11)4/h5-8H,1-4H3,(H4,14,15,16,17,18)
InChIKeyCNNIMVIDOIJTHS-UHFFFAOYSA-N
XLogP1.96
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-ethylurea;isocyanatoethane
CID 135689292
1,1-dibenzyl-3-[N'-(2,6-dimethylphenyl)carbamimidoyl]urea
CID 135689284
1-(diaminomethylideneamino)-2-(2,6-dimethylphenyl)guanidine
CID 175773289
1-[N'-(2,6-diethylphenyl)carbamimidoyl]-3-(2,6-dimethylphenyl)urea
CID 135823938
N-(propan-2-ylcarbamoyl)benzamide
CID 2986554
2-(2,6-dimethylphenyl)guanidine chloride
CID 20543534
[N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate
CID 71209432
2-iodo-6-methyl-N-propan-2-ylbenzamide
CID 162534014
1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea
CID 112986426
2-(2,6-dimethylphenyl)-1-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 118673274
1-(2,6-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea chloride
CID 53351559
2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
CID 107107885

Frequently Asked Questions

What is the IUPAC name of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea?
The IUPAC name of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea (CID 135689317) is 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea is Cc1cccc(C)c1/N=C(\N)NC(=O)NC(C)C.
What is the InChIKey of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea?
The InChIKey is CNNIMVIDOIJTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-8(2)15-13(18)17-12(14)16-11-9(3)6-5-7-10(11)4/h5-8H,1-4H3,(H4,14,15,16,17,18).
What are the key properties of 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea?
1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea has a molecular weight of 248.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(2,6-dimethylphenyl)carbamimidoyl]-3-propan-2-ylurea is sourced from PubChem (CID 135689317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).