1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea

C22H19N3OS — CID 19165577

IUPAC1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C22H19N3OS/c1-14-3-8-17(9-4-14)23-22(26)24-18-10-6-16(7-11-18)21-25-19-12-5-15(2)13-20(19)27-21/h3-13H,1-2H3,(H2,23,24,26)
InChIKeyONHNYYJYGYEAPJ-UHFFFAOYSA-N
MW373.48 g/mol
LogP6.22
Rot. Bonds3

About 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 19165577) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
PubChem CID19165577
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C22H19N3OS/c1-14-3-8-17(9-4-14)23-22(26)24-18-10-6-16(7-11-18)21-25-19-12-5-15(2)13-20(19)27-21/h3-13H,1-2H3,(H2,23,24,26)
InChIKeyONHNYYJYGYEAPJ-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-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-(2-fluorophenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108866870
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 1371086
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108893640
1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108885997
4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 675805
N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108531006
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea
CID 108897255

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea (CID 19165577) is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1.
What is the InChIKey of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is ONHNYYJYGYEAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-14-3-8-17(9-4-14)23-22(26)24-18-10-6-16(7-11-18)21-25-19-12-5-15(2)13-20(19)27-21/h3-13H,1-2H3,(H2,23,24,26).
What are the key properties of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea?
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)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-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 19165577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).