1-chloro-1-hexylurea

C7H15ClN2O — CID 175264526

IUPAC1-chloro-1-hexylurea
SMILESCCCCCCN(Cl)C(N)=O
InChIInChI=1S/C7H15ClN2O/c1-2-3-4-5-6-10(8)7(9)11/h2-6H2,1H3,(H2,9,11)
InChIKeyWAVGFGIGRDIKME-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.10
Rot. Bonds5

About 1-chloro-1-hexylurea

1-chloro-1-hexylurea (PubChem CID 175264526) has the molecular formula C7H15ClN2O and a molecular weight of 178.66 g/mol. Its IUPAC name is 1-chloro-1-hexylurea.

Molecular Properties

Compound Name1-chloro-1-hexylurea
PubChem CID175264526
Molecular FormulaC7H15ClN2O
Molecular Weight178.66 g/mol
Exact Mass178.09
IUPAC Name1-chloro-1-hexylurea
SMILESCCCCCCN(Cl)C(N)=O
InChIInChI=1S/C7H15ClN2O/c1-2-3-4-5-6-10(8)7(9)11/h2-6H2,1H3,(H2,9,11)
InChIKeyWAVGFGIGRDIKME-UHFFFAOYSA-N
XLogP2.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
1-butyl-1-dodecylurea
CID 168918855
magnesium;N,N-dioctylcarbamothioate;carbamothioate
CID 87707575
1-(4-aminobutyl)-1-octadecylurea
CID 139835772
N',N'-dioctadecyloxamide
CID 54497742
1-dodecyl-1-sulfanylurea
CID 57291186
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
N,N,N',N'-tetrahexyloxamide
CID 6424911
sodium N,N-dioctylcarbamothioate
CID 87721857
1-hexyl-1-(3-methylbutyl)urea
CID 173062711
N,N-di(icosyl)acetamide
CID 57063838

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-hexylurea?
The IUPAC name of 1-chloro-1-hexylurea (CID 175264526) is 1-chloro-1-hexylurea.
What is the SMILES notation for 1-chloro-1-hexylurea?
The canonical SMILES for 1-chloro-1-hexylurea is CCCCCCN(Cl)C(N)=O.
What is the InChIKey of 1-chloro-1-hexylurea?
The InChIKey is WAVGFGIGRDIKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN2O/c1-2-3-4-5-6-10(8)7(9)11/h2-6H2,1H3,(H2,9,11).
What are the key properties of 1-chloro-1-hexylurea?
1-chloro-1-hexylurea has a molecular weight of 178.66 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-hexylurea is sourced from PubChem (CID 175264526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).