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

C17H17N3OS2 — CID 121081214

IUPAC1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCSc1cccc2sc(NC(=O)Nc3cc(C)cc(C)c3)nc12
InChIInChI=1S/C17H17N3OS2/c1-10-7-11(2)9-12(8-10)18-16(21)20-17-19-15-13(22-3)5-4-6-14(15)23-17/h4-9H,1-3H3,(H2,18,19,20,21)
InChIKeyKSDPMGVLYDPPIV-UHFFFAOYSA-N
MW343.48 g/mol
LogP5.28
Rot. Bonds3

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

1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea (PubChem CID 121081214) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
PubChem CID121081214
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCSc1cccc2sc(NC(=O)Nc3cc(C)cc(C)c3)nc12
InChIInChI=1S/C17H17N3OS2/c1-10-7-11(2)9-12(8-10)18-16(21)20-17-19-15-13(22-3)5-4-6-14(15)23-17/h4-9H,1-3H3,(H2,18,19,20,21)
InChIKeyKSDPMGVLYDPPIV-UHFFFAOYSA-N
XLogP5.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121080751
1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082738
1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082734
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615162
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080705
1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081206
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
2-bromo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615172
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 8700373
1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea
CID 121081224
3,4-dimethoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615185

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea (CID 121081214) is 1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea is CSc1cccc2sc(NC(=O)Nc3cc(C)cc(C)c3)nc12.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is KSDPMGVLYDPPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-10-7-11(2)9-12(8-10)18-16(21)20-17-19-15-13(22-3)5-4-6-14(15)23-17/h4-9H,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 343.48 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121081214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).