1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea

C23H24BrN5O2S — CID 2718932

IUPAC1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea
SMILESO=C(NC1CCCCC1)NN(C(=O)Nc1ccccc1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C23H24BrN5O2S/c24-17-13-11-16(12-14-17)20-15-32-23(27-20)29(22(31)26-19-9-5-2-6-10-19)28-21(30)25-18-7-3-1-4-8-18/h2,5-6,9-15,18H,1,3-4,7-8H2,(H,26,31)(H2,25,28,30)
InChIKeyDCXZBPPMUATFCY-UHFFFAOYSA-N
MW514.45 g/mol
LogP6.16
Rot. Bonds4

About 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea (PubChem CID 2718932) has the molecular formula C23H24BrN5O2S and a molecular weight of 514.45 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea
PubChem CID2718932
Molecular FormulaC23H24BrN5O2S
Molecular Weight514.45 g/mol
Exact Mass513.08
IUPAC Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea
SMILESO=C(NC1CCCCC1)NN(C(=O)Nc1ccccc1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C23H24BrN5O2S/c24-17-13-11-16(12-14-17)20-15-32-23(27-20)29(22(31)26-19-9-5-2-6-10-19)28-21(30)25-18-7-3-1-4-8-18/h2,5-6,9-15,18H,1,3-4,7-8H2,(H,26,31)(H2,25,28,30)
InChIKeyDCXZBPPMUATFCY-UHFFFAOYSA-N
XLogP6.16
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(phenylcarbamoylamino)urea
CID 1497964
1-(4-bromophenyl)-3-cycloheptylurea
CID 47132836
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 2213605
1-cyclohexyl-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]urea
CID 4979616
N-[4-[2-[cyclohexyl(methyl)amino]-1,3-thiazol-4-yl]phenyl]cyclopropanecarboxamide
CID 5244733
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1225742
N-(cyclohexylcarbamoyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4779584
(2S)-N-(cyclohexylcarbamoyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2550334
N-[4-[2-[cyclohexyl(methyl)amino]-1,3-thiazol-4-yl]phenyl]propanamide
CID 810324
3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea
CID 22433484
3-[cyclopentyl-[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68648226
1-cyclohexyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea
CID 108780488

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea?
The IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea (CID 2718932) is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea.
What is the SMILES notation for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea?
The canonical SMILES for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea is O=C(NC1CCCCC1)NN(C(=O)Nc1ccccc1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea?
The InChIKey is DCXZBPPMUATFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O2S/c24-17-13-11-16(12-14-17)20-15-32-23(27-20)29(22(31)26-19-9-5-2-6-10-19)28-21(30)25-18-7-3-1-4-8-18/h2,5-6,9-15,18H,1,3-4,7-8H2,(H,26,31)(H2,25,28,30).
What are the key properties of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea?
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea has a molecular weight of 514.45 g/mol, XLogP of 6.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylcarbamoylamino)-3-phenylurea is sourced from PubChem (CID 2718932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).