1-(3-chlorophenyl)-3-(dimethylamino)urea

C9H12ClN3O — CID 1377112

IUPAC1-(3-chlorophenyl)-3-(dimethylamino)urea
SMILESCN(C)NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C9H12ClN3O/c1-13(2)12-9(14)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H2,11,12,14)
InChIKeyXSYISUBRXDYJMI-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.94
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(dimethylamino)urea

1-(3-chlorophenyl)-3-(dimethylamino)urea (PubChem CID 1377112) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(dimethylamino)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(dimethylamino)urea
PubChem CID1377112
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name1-(3-chlorophenyl)-3-(dimethylamino)urea
SMILESCN(C)NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C9H12ClN3O/c1-13(2)12-9(14)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H2,11,12,14)
InChIKeyXSYISUBRXDYJMI-UHFFFAOYSA-N
XLogP1.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(dimethylamino)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(dimethylamino)urea (CID 1377112) is 1-(3-chlorophenyl)-3-(dimethylamino)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(dimethylamino)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(dimethylamino)urea is CN(C)NC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(dimethylamino)urea?
The InChIKey is XSYISUBRXDYJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-13(2)12-9(14)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H2,11,12,14).
What are the key properties of 1-(3-chlorophenyl)-3-(dimethylamino)urea?
1-(3-chlorophenyl)-3-(dimethylamino)urea has a molecular weight of 213.67 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(dimethylamino)urea is sourced from PubChem (CID 1377112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).