1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea

C15H8BrClN4OS — CID 146255729

IUPAC1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
SMILESN#Cc1cc(NC(=O)Nc2nc3ccc(Cl)cc3s2)ccc1Br
InChIInChI=1S/C15H8BrClN4OS/c16-11-3-2-10(5-8(11)7-18)19-14(22)21-15-20-12-4-1-9(17)6-13(12)23-15/h1-6H,(H2,19,20,21,22)
InChIKeySPQICAALAYIUQS-UHFFFAOYSA-N
MW407.68 g/mol
LogP5.23
Rot. Bonds2

About 1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea

1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea (PubChem CID 146255729) has the molecular formula C15H8BrClN4OS and a molecular weight of 407.68 g/mol. Its IUPAC name is 1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
PubChem CID146255729
Molecular FormulaC15H8BrClN4OS
Molecular Weight407.68 g/mol
Exact Mass405.93
IUPAC Name1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
SMILESN#Cc1cc(NC(=O)Nc2nc3ccc(Cl)cc3s2)ccc1Br
InChIInChI=1S/C15H8BrClN4OS/c16-11-3-2-10(5-8(11)7-18)19-14(22)21-15-20-12-4-1-9(17)6-13(12)23-15/h1-6H,(H2,19,20,21,22)
InChIKeySPQICAALAYIUQS-UHFFFAOYSA-N
XLogP5.23
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.68
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea
CID 146254972
1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 29051364
1-(4-chloro-3-cyanophenyl)-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 146255153
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451119
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
3,5-diamino-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 61091396

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea (CID 146255729) is 1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea is N#Cc1cc(NC(=O)Nc2nc3ccc(Cl)cc3s2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
The InChIKey is SPQICAALAYIUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClN4OS/c16-11-3-2-10(5-8(11)7-18)19-14(22)21-15-20-12-4-1-9(17)6-13(12)23-15/h1-6H,(H2,19,20,21,22).
What are the key properties of 1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea has a molecular weight of 407.68 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 146255729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).