1-(3-chloro-4-methylphenyl)-3-cyanourea

C9H8ClN3O — CID 115571570

IUPAC1-(3-chloro-4-methylphenyl)-3-cyanourea
SMILESCc1ccc(NC(=O)NC#N)cc1Cl
InChIInChI=1S/C9H8ClN3O/c1-6-2-3-7(4-8(6)10)13-9(14)12-5-11/h2-4H,1H3,(H2,12,13,14)
InChIKeyKZAFGGHVJDLHEB-UHFFFAOYSA-N
MW209.64 g/mol
LogP2.25
Rot. Bonds1

About 1-(3-chloro-4-methylphenyl)-3-cyanourea

1-(3-chloro-4-methylphenyl)-3-cyanourea (PubChem CID 115571570) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-cyanourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-cyanourea
PubChem CID115571570
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name1-(3-chloro-4-methylphenyl)-3-cyanourea
SMILESCc1ccc(NC(=O)NC#N)cc1Cl
InChIInChI=1S/C9H8ClN3O/c1-6-2-3-7(4-8(6)10)13-9(14)12-5-11/h2-4H,1H3,(H2,12,13,14)
InChIKeyKZAFGGHVJDLHEB-UHFFFAOYSA-N
XLogP2.25
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-(methylamino)urea
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1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
1-(3-chloro-4-methylphenyl)-3-(3-methylphenyl)urea
CID 727838
3-chloro-N-cyano-4-methylbenzamide
CID 79194482
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955295
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050028
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
CID 17278361

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-cyanourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-cyanourea (CID 115571570) is 1-(3-chloro-4-methylphenyl)-3-cyanourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-cyanourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-cyanourea is Cc1ccc(NC(=O)NC#N)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-cyanourea?
The InChIKey is KZAFGGHVJDLHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c1-6-2-3-7(4-8(6)10)13-9(14)12-5-11/h2-4H,1H3,(H2,12,13,14).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-cyanourea?
1-(3-chloro-4-methylphenyl)-3-cyanourea has a molecular weight of 209.64 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-cyanourea is sourced from PubChem (CID 115571570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).