1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea

C18H19N3OS — CID 121080705

IUPAC1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2nc3c(C)c(C)ccc3s2)c1
InChIInChI=1S/C18H19N3OS/c1-10-7-11(2)9-14(8-10)19-17(22)21-18-20-16-13(4)12(3)5-6-15(16)23-18/h5-9H,1-4H3,(H2,19,20,21,22)
InChIKeyOPLZIUNULVLXQH-UHFFFAOYSA-N
MW325.44 g/mol
LogP5.17
Rot. Bonds2

About 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea

1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea (PubChem CID 121080705) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
PubChem CID121080705
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2nc3c(C)c(C)ccc3s2)c1
InChIInChI=1S/C18H19N3OS/c1-10-7-11(2)9-14(8-10)19-17(22)21-18-20-16-13(4)12(3)5-6-15(16)23-18/h5-9H,1-4H3,(H2,19,20,21,22)
InChIKeyOPLZIUNULVLXQH-UHFFFAOYSA-N
XLogP5.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.44
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35521821
1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121080751
1-(3,5-dimethylphenyl)-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea
CID 121080529
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 3329681
4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 19219384
1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 121081034
1-(2,4-dimethoxyphenyl)-3-(4,5-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121080700
2,5-dichloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3297562
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597284
2,6-dichloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 35591092

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea (CID 121080705) is 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)Nc2nc3c(C)c(C)ccc3s2)c1.
What is the InChIKey of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea?
The InChIKey is OPLZIUNULVLXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-10-7-11(2)9-14(8-10)19-17(22)21-18-20-16-13(4)12(3)5-6-15(16)23-18/h5-9H,1-4H3,(H2,19,20,21,22).
What are the key properties of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea?
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea has a molecular weight of 325.44 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 121080705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).