1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea

C23H18BrN3OS — CID 121082218

IUPAC1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(-c2ccc(Br)cc2)cs1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18BrN3OS/c24-19-13-11-16(12-14-19)20-15-29-23(25-20)27-22(28)26-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,21H,(H2,25,26,27,28)
InChIKeyMIUMWVQATKEGSA-UHFFFAOYSA-N
MW464.39 g/mol
LogP6.48
Rot. Bonds5

About 1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea

1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea (PubChem CID 121082218) has the molecular formula C23H18BrN3OS and a molecular weight of 464.39 g/mol. Its IUPAC name is 1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea
PubChem CID121082218
Molecular FormulaC23H18BrN3OS
Molecular Weight464.39 g/mol
Exact Mass463.04
IUPAC Name1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(-c2ccc(Br)cc2)cs1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18BrN3OS/c24-19-13-11-16(12-14-19)20-15-29-23(25-20)27-22(28)26-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,21H,(H2,25,26,27,28)
InChIKeyMIUMWVQATKEGSA-UHFFFAOYSA-N
XLogP6.48
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylbutanamide
CID 1291176
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
4-bromo-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 988802
1-phenyl-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]urea
CID 4274968
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
3-(benzenesulfonyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide
CID 41235081
1-(2-bromophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 17217807
(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713272
1-(3,4-dichlorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 978585
2-amino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 119266420
methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 108798618
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1225742

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea (CID 121082218) is 1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea is O=C(Nc1nc(-c2ccc(Br)cc2)cs1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea?
The InChIKey is MIUMWVQATKEGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3OS/c24-19-13-11-16(12-14-19)20-15-29-23(25-20)27-22(28)26-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,21H,(H2,25,26,27,28).
What are the key properties of 1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea?
1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea has a molecular weight of 464.39 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 121082218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).