1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea

C12H13BrClN3O — CID 165350444

IUPAC1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea
SMILESO=C(NC1=NCCCC1Br)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13BrClN3O/c13-10-2-1-7-15-11(10)17-12(18)16-9-5-3-8(14)4-6-9/h3-6,10H,1-2,7H2,(H2,15,16,17,18)
InChIKeyDJDUJSSGBAICAI-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.42
Rot. Bonds1

About 1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea

1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea (PubChem CID 165350444) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea
PubChem CID165350444
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea
SMILESO=C(NC1=NCCCC1Br)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13BrClN3O/c13-10-2-1-7-15-11(10)17-12(18)16-9-5-3-8(14)4-6-9/h3-6,10H,1-2,7H2,(H2,15,16,17,18)
InChIKeyDJDUJSSGBAICAI-UHFFFAOYSA-N
XLogP3.42
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)urea
CID 840553
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamoylamino]cyclohexyl]urea
CID 11026212
N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119752578
1-(4-chlorophenyl)-3-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]urea
CID 110747582
1-(4-chlorophenyl)-3-[(1R,2R)-2-hydroxycyclopentyl]urea
CID 40546318
1-(4-chlorophenyl)-3-[4-(2-piperidin-3-ylethyl)phenyl]urea;hydrochloride
CID 67240233
4-chloro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82239946
1-(4-chlorophenyl)-3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)urea
CID 808855
1-(4-chlorophenyl)-3-(1H-pyrazol-4-yl)urea
CID 43430035
1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615
1-(4-chlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]urea
CID 40784836

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea (CID 165350444) is 1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea is O=C(NC1=NCCCC1Br)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea?
The InChIKey is DJDUJSSGBAICAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c13-10-2-1-7-15-11(10)17-12(18)16-9-5-3-8(14)4-6-9/h3-6,10H,1-2,7H2,(H2,15,16,17,18).
What are the key properties of 1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea?
1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea has a molecular weight of 330.61 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3,4,5-tetrahydropyridin-6-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 165350444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).