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

C15H8Cl2N4OS — CID 146254972

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1Cl
InChIInChI=1S/C15H8Cl2N4OS/c16-9-2-4-12-13(5-9)23-15(20-12)21-14(22)19-10-3-1-8(7-18)11(17)6-10/h1-6H,(H2,19,20,21,22)
InChIKeyMKTOOMOBNAUMCK-UHFFFAOYSA-N
MW363.23 g/mol
LogP5.12
Rot. Bonds2

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

1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea (PubChem CID 146254972) has the molecular formula C15H8Cl2N4OS and a molecular weight of 363.23 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea
PubChem CID146254972
Molecular FormulaC15H8Cl2N4OS
Molecular Weight363.23 g/mol
Exact Mass361.98
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1Cl
InChIInChI=1S/C15H8Cl2N4OS/c16-9-2-4-12-13(5-9)23-15(20-12)21-14(22)19-10-3-1-8(7-18)11(17)6-10/h1-6H,(H2,19,20,21,22)
InChIKeyMKTOOMOBNAUMCK-UHFFFAOYSA-N
XLogP5.12
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.23
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 146255729
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
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide
CID 3427027
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 151022798
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451119

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea (CID 146254972) is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea is N#Cc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1Cl.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea?
The InChIKey is MKTOOMOBNAUMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N4OS/c16-9-2-4-12-13(5-9)23-15(20-12)21-14(22)19-10-3-1-8(7-18)11(17)6-10/h1-6H,(H2,19,20,21,22).
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea?
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea has a molecular weight of 363.23 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea is sourced from PubChem (CID 146254972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).