1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea

C10H15N5O2 — CID 123491202

IUPAC1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea
SMILESCNC(=O)Nc1cc(NC(=O)NN)ccc1C
InChIInChI=1S/C10H15N5O2/c1-6-3-4-7(13-10(17)15-11)5-8(6)14-9(16)12-2/h3-5H,11H2,1-2H3,(H2,12,14,16)(H2,13,15,17)
InChIKeyCMRZOSNWHQABBO-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.74
Rot. Bonds2

About 1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea

1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea (PubChem CID 123491202) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea
PubChem CID123491202
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea
SMILESCNC(=O)Nc1cc(NC(=O)NN)ccc1C
InChIInChI=1S/C10H15N5O2/c1-6-3-4-7(13-10(17)15-11)5-8(6)14-9(16)12-2/h3-5H,11H2,1-2H3,(H2,12,14,16)(H2,13,15,17)
InChIKeyCMRZOSNWHQABBO-UHFFFAOYSA-N
XLogP0.74
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate
CID 15610264
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159
1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea
CID 166823023
2-amino-N-[3-[(4-chlorophenyl)carbamoylamino]-4-methylphenyl]acetamide
CID 39186247
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586
1-methyl-3-(4-methyl-3-pyridin-4-ylphenyl)urea
CID 143942930
2-methyl-N-[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 47041621
2-methyl-3-(methylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide
CID 119725693
N-[4-methyl-3-[[(2S)-3-methylbutan-2-yl]carbamoylamino]phenyl]acetamide
CID 94177222
N-(5-acetamido-2-methylphenyl)-2-amino-3-methylbutanamide
CID 43697583

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea?
The IUPAC name of 1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea (CID 123491202) is 1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea.
What is the SMILES notation for 1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea?
The canonical SMILES for 1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea is CNC(=O)Nc1cc(NC(=O)NN)ccc1C.
What is the InChIKey of 1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea?
The InChIKey is CMRZOSNWHQABBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2/c1-6-3-4-7(13-10(17)15-11)5-8(6)14-9(16)12-2/h3-5H,11H2,1-2H3,(H2,12,14,16)(H2,13,15,17).
What are the key properties of 1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea?
1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea has a molecular weight of 237.26 g/mol, XLogP of 0.74, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea is sourced from PubChem (CID 123491202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).