1-(4-chlorophenyl)-3-pentanimidoylurea

C12H16ClN3O — CID 137321714

IUPAC1-(4-chlorophenyl)-3-pentanimidoylurea
SMILES[H]/N=C(\CCCC)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3O/c1-2-3-4-11(14)16-12(17)15-10-7-5-9(13)6-8-10/h5-8H,2-4H2,1H3,(H3,14,15,16,17)
InChIKeyOTUXXGKHASJXNK-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.63
Rot. Bonds4

About 1-(4-chlorophenyl)-3-pentanimidoylurea

1-(4-chlorophenyl)-3-pentanimidoylurea (PubChem CID 137321714) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-pentanimidoylurea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-pentanimidoylurea
PubChem CID137321714
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name1-(4-chlorophenyl)-3-pentanimidoylurea
SMILES[H]/N=C(\CCCC)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3O/c1-2-3-4-11(14)16-12(17)15-10-7-5-9(13)6-8-10/h5-8H,2-4H2,1H3,(H3,14,15,16,17)
InChIKeyOTUXXGKHASJXNK-UHFFFAOYSA-N
XLogP3.63
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.63
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

Monuron
CID 8800
Monolinuron
CID 15629
4-Chlorophenylurea
CID 8796
Monomethylmonuron
CID 79309
4,4'-Dichlorocarbanilide
CID 94996
N-(3-Chlorophenyl)-N'-(4-chlorophenyl)urea
CID 791964
1-(4-Chlorophenyl)-3-cyclohexylurea
CID 238899
1-Butyl-3-(4-chlorophenyl)urea
CID 236229
1-(4-Chlorophenyl)-3-propylurea
CID 269029
1-(4-Chlorophenyl)-3-(4-fluorophenyl)urea
CID 294989
ST50544519
CID 302981
Urea, N'-(4-chlorophenyl)-N-methyl-N-phenyl-
CID 711275

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-pentanimidoylurea?
The IUPAC name of 1-(4-chlorophenyl)-3-pentanimidoylurea (CID 137321714) is 1-(4-chlorophenyl)-3-pentanimidoylurea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-pentanimidoylurea?
The canonical SMILES for 1-(4-chlorophenyl)-3-pentanimidoylurea is [H]/N=C(\CCCC)NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-pentanimidoylurea?
The InChIKey is OTUXXGKHASJXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-2-3-4-11(14)16-12(17)15-10-7-5-9(13)6-8-10/h5-8H,2-4H2,1H3,(H3,14,15,16,17).
What are the key properties of 1-(4-chlorophenyl)-3-pentanimidoylurea?
1-(4-chlorophenyl)-3-pentanimidoylurea has a molecular weight of 253.73 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-pentanimidoylurea is sourced from PubChem (CID 137321714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).