1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea

C14H15FN4O3S2 — CID 122244058

IUPAC1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea
SMILESCN1c2cc(F)c(NC(=O)NCc3cccs3)cc2N(C)S1(=O)=O
InChIInChI=1S/C14H15FN4O3S2/c1-18-12-6-10(15)11(7-13(12)19(2)24(18,21)22)17-14(20)16-8-9-4-3-5-23-9/h3-7H,8H2,1-2H3,(H2,16,17,20)
InChIKeyRHSPNJGEUMYHIB-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.34
Rot. Bonds3

About 1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea

1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 122244058) has the molecular formula C14H15FN4O3S2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea
PubChem CID122244058
Molecular FormulaC14H15FN4O3S2
Molecular Weight370.43 g/mol
Exact Mass370.06
IUPAC Name1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea
SMILESCN1c2cc(F)c(NC(=O)NCc3cccs3)cc2N(C)S1(=O)=O
InChIInChI=1S/C14H15FN4O3S2/c1-18-12-6-10(15)11(7-13(12)19(2)24(18,21)22)17-14(20)16-8-9-4-3-5-23-9/h3-7H,8H2,1-2H3,(H2,16,17,20)
InChIKeyRHSPNJGEUMYHIB-UHFFFAOYSA-N
XLogP2.34
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea
CID 47173526
1-(2-chlorophenyl)-3-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)urea
CID 122244056
1-(2,6-diethylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 47195993
4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid
CID 61195227
1-[2-(methylsulfinylmethyl)phenyl]-3-(thiophen-2-ylmethyl)urea
CID 75507329
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 51082037
1-(2-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)urea
CID 47041181
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082419
1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 3700183
1-[1-(2-methoxyethyl)indol-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 18582459
2-[2-(thiophen-2-ylmethylcarbamoylamino)phenyl]sulfanylacetamide
CID 134061199
2-(4-bromo-2-fluoroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 33216280

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea (CID 122244058) is 1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea is CN1c2cc(F)c(NC(=O)NCc3cccs3)cc2N(C)S1(=O)=O.
What is the InChIKey of 1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is RHSPNJGEUMYHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3S2/c1-18-12-6-10(15)11(7-13(12)19(2)24(18,21)22)17-14(20)16-8-9-4-3-5-23-9/h3-7H,8H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea?
1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 370.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 122244058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).