1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea

C22H19N3OS — CID 46381130

IUPAC1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1C
InChIInChI=1S/C22H19N3OS/c1-14-7-10-18(13-15(14)2)24-22(26)23-17-11-8-16(9-12-17)21-25-19-5-3-4-6-20(19)27-21/h3-13H,1-2H3,(H2,23,24,26)
InChIKeyUYIWBASUGGELAV-UHFFFAOYSA-N
MW373.48 g/mol
LogP6.22
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 46381130) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
PubChem CID46381130
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1C
InChIInChI=1S/C22H19N3OS/c1-14-7-10-18(13-15(14)2)24-22(26)23-17-11-8-16(9-12-17)21-25-19-5-3-4-6-20(19)27-21/h3-13H,1-2H3,(H2,23,24,26)
InChIKeyUYIWBASUGGELAV-UHFFFAOYSA-N
XLogP6.22
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dimethylphenyl)urea
CID 46381150
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 46381160
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea
CID 46381228
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 46381141
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894586
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea (CID 46381130) is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1C.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is UYIWBASUGGELAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-14-7-10-18(13-15(14)2)24-22(26)23-17-11-8-16(9-12-17)21-25-19-5-3-4-6-20(19)27-21/h3-13H,1-2H3,(H2,23,24,26).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea?
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 373.48 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 46381130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).