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

C17H15N3O3S — CID 121082205

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
SMILESCc1cc(C)c2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C17H15N3O3S/c1-9-5-10(2)15-14(6-9)24-17(19-15)20-16(21)18-11-3-4-12-13(7-11)23-8-22-12/h3-7H,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyMANFFWWYRJCJRN-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.29
Rot. Bonds2

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

1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea (PubChem CID 121082205) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
PubChem CID121082205
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
SMILESCc1cc(C)c2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C17H15N3O3S/c1-9-5-10(2)15-14(6-9)24-17(19-15)20-16(21)18-11-3-4-12-13(7-11)23-8-22-12/h3-7H,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyMANFFWWYRJCJRN-UHFFFAOYSA-N
XLogP4.29
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121082151
1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082710
N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
CID 46325992
1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea
CID 121080957
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7679590
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7550590
N-(1,3-benzodioxol-5-yl)-2,4,6-trimethylbenzamide
CID 112759099
1-cyclopentyl-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 47193596
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)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methylphenyl)acetamide
CID 30848217

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea (CID 121082205) is 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea is Cc1cc(C)c2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is MANFFWWYRJCJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-9-5-10(2)15-14(6-9)24-17(19-15)20-16(21)18-11-3-4-12-13(7-11)23-8-22-12/h3-7H,8H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea?
1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 341.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121082205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).