1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea

C20H23FN4O3S — CID 52949924

IUPAC1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea
SMILESCNC(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C20H23FN4O3S/c1-20(2,12-23-19(26)22-3)13-25(15-7-5-4-6-8-15)18-16-10-9-14(21)11-17(16)29(27,28)24-18/h4-11H,12-13H2,1-3H3,(H2,22,23,26)
InChIKeyHSWJTAXQAMICQP-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.74
Rot. Bonds5

About 1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea

1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea (PubChem CID 52949924) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea
PubChem CID52949924
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea
SMILESCNC(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C20H23FN4O3S/c1-20(2,12-23-19(26)22-3)13-25(15-7-5-4-6-8-15)18-16-10-9-14(21)11-17(16)29(27,28)24-18/h4-11H,12-13H2,1-3H3,(H2,22,23,26)
InChIKeyHSWJTAXQAMICQP-UHFFFAOYSA-N
XLogP2.74
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea?
The IUPAC name of 1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea (CID 52949924) is 1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea.
What is the SMILES notation for 1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea?
The canonical SMILES for 1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea is CNC(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1.
What is the InChIKey of 1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea?
The InChIKey is HSWJTAXQAMICQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-20(2,12-23-19(26)22-3)13-25(15-7-5-4-6-8-15)18-16-10-9-14(21)11-17(16)29(27,28)24-18/h4-11H,12-13H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea?
1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea has a molecular weight of 418.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3-methylurea is sourced from PubChem (CID 52949924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).