1-(3-chloro-4-methylphenyl)-3-(methylamino)urea

C9H12ClN3O — CID 126971586

IUPAC1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
SMILESCNNC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C9H12ClN3O/c1-6-3-4-7(5-8(6)10)12-9(14)13-11-2/h3-5,11H,1-2H3,(H2,12,13,14)
InChIKeyKJKJSIMDBIKJAL-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.90
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-(methylamino)urea

1-(3-chloro-4-methylphenyl)-3-(methylamino)urea (PubChem CID 126971586) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(methylamino)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
PubChem CID126971586
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
SMILESCNNC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C9H12ClN3O/c1-6-3-4-7(5-8(6)10)12-9(14)13-11-2/h3-5,11H,1-2H3,(H2,12,13,14)
InChIKeyKJKJSIMDBIKJAL-UHFFFAOYSA-N
XLogP1.90
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-methylphenyl)-3-cyanourea
CID 115571570
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
1-(3-chloro-4-methylphenyl)-3-(3-methylphenyl)urea
CID 727838
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 19177488
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
1-(3-chloro-4-methylphenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 51046150
1-(3-chloro-4-methylphenyl)-3-(2,6-difluorophenyl)urea
CID 108991867
1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
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2-[(3-chloro-4-methylphenyl)carbamoylamino]oxyacetic acid
CID 63914922

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(methylamino)urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(methylamino)urea (CID 126971586) is 1-(3-chloro-4-methylphenyl)-3-(methylamino)urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(methylamino)urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(methylamino)urea is CNNC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(methylamino)urea?
The InChIKey is KJKJSIMDBIKJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-6-3-4-7(5-8(6)10)12-9(14)13-11-2/h3-5,11H,1-2H3,(H2,12,13,14).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(methylamino)urea?
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea has a molecular weight of 213.67 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(methylamino)urea is sourced from PubChem (CID 126971586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).