1-hexyl-3-phenylurea

C13H20N2O — CID 2057897

IUPAC1-hexyl-3-phenylurea
SMILESCCCCCCNC(=O)Nc1ccccc1
InChIInChI=1S/C13H20N2O/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16)
InChIKeyMRZIEGTYOBOCLG-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.39
Rot. Bonds6

About 1-hexyl-3-phenylurea

1-hexyl-3-phenylurea (PubChem CID 2057897) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-hexyl-3-phenylurea.

Molecular Properties

Compound Name1-hexyl-3-phenylurea
PubChem CID2057897
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-hexyl-3-phenylurea
SMILESCCCCCCNC(=O)Nc1ccccc1
InChIInChI=1S/C13H20N2O/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16)
InChIKeyMRZIEGTYOBOCLG-UHFFFAOYSA-N
XLogP3.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Monuron
CID 8800
Formanilide
CID 7671
Siduron
CID 16116
Carbanilide
CID 7595
Fenuron
CID 7560
Desmethylfluometuron
CID 98771
Monomethylmonuron
CID 79309
Phenylurea
CID 6145
N-Methyl-N',N'-diphenylurea
CID 25711
1,1-Dimethyl-3-(4-fluorophenyl)urea
CID 9514
N'-(3-Chlorophenyl)-N,N-dimethylurea
CID 11480
4-Fluorophenylurea
CID 12612

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-phenylurea?
The IUPAC name of 1-hexyl-3-phenylurea (CID 2057897) is 1-hexyl-3-phenylurea.
What is the SMILES notation for 1-hexyl-3-phenylurea?
The canonical SMILES for 1-hexyl-3-phenylurea is CCCCCCNC(=O)Nc1ccccc1.
What is the InChIKey of 1-hexyl-3-phenylurea?
The InChIKey is MRZIEGTYOBOCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16).
What are the key properties of 1-hexyl-3-phenylurea?
1-hexyl-3-phenylurea has a molecular weight of 220.32 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-phenylurea is sourced from PubChem (CID 2057897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).