1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea

C18H19N3OS — CID 121080315

IUPAC1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C18H19N3OS/c1-10-5-11(2)8-14(7-10)19-17(22)21-18-20-16-13(4)6-12(3)9-15(16)23-18/h5-9H,1-4H3,(H2,19,20,21,22)
InChIKeyLBUDKIIPYKWCIZ-UHFFFAOYSA-N
MW325.44 g/mol
LogP5.17
Rot. Bonds2

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea (PubChem CID 121080315) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
PubChem CID121080315
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C18H19N3OS/c1-10-5-11(2)8-14(7-10)19-17(22)21-18-20-16-13(4)6-12(3)9-15(16)23-18/h5-9H,1-4H3,(H2,19,20,21,22)
InChIKeyLBUDKIIPYKWCIZ-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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080705
1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121082205
N-[6-[(2,4-dimethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]acetamide
CID 46325920
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 17334899
1-cyclopentyl-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 47193596
1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121080751
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
5-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 60735708
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
2-(4-bromophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7926926
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 26050890
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 35591150

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea (CID 121080315) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)Nc2nc3c(C)cc(C)cc3s2)c1.
What is the InChIKey of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea?
The InChIKey is LBUDKIIPYKWCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-10-5-11(2)8-14(7-10)19-17(22)21-18-20-16-13(4)6-12(3)9-15(16)23-18/h5-9H,1-4H3,(H2,19,20,21,22).
What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea?
1-(4,6-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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 121080315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).