1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea

C13H15FN2OS — CID 60562795

IUPAC1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1cc2cc(F)ccc2s1
InChIInChI=1S/C13H15FN2OS/c1-8(2)16-13(17)15-7-11-6-9-5-10(14)3-4-12(9)18-11/h3-6,8H,7H2,1-2H3,(H2,15,16,17)
InChIKeyYXDXEAWPIOYZBS-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.25
Rot. Bonds3

About 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea

1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea (PubChem CID 60562795) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea
PubChem CID60562795
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1cc2cc(F)ccc2s1
InChIInChI=1S/C13H15FN2OS/c1-8(2)16-13(17)15-7-11-6-9-5-10(14)3-4-12(9)18-11/h3-6,8H,7H2,1-2H3,(H2,15,16,17)
InChIKeyYXDXEAWPIOYZBS-UHFFFAOYSA-N
XLogP3.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Zileuton
CID 60490
Zileuton, (S)-
CID 10220327
1-(Benzo[b]thiophen-2-yl)-N-methylmethanamine
CID 693141
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N''-methylurea
CID 9878198
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N'',N''-dimethylurea
CID 9899979
N-[1-(5-fluoro-1-benzothien-2-yl)ethyl]-N-hydroxyurea
CID 9921313
N'-carbamoyl-N-hydroxy-N-[1-(benzo[b]thien-2-yl)ethyl]urea
CID 10516789
N''-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N-methylurea
CID 10562635
1-[1-(1-Benzothiophen-2-YL)ethyl]-3-ethyl-1-hydroxyurea
CID 10706745
1-[2-(5-Ethyl-1-benzothiophen-3-yl)ethyl]-3-methylurea
CID 21469690
Zileuton, (R)-
CID 10681296
N-dehydroxyzileuton
CID 10104880

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea (CID 60562795) is 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1cc2cc(F)ccc2s1.
What is the InChIKey of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea?
The InChIKey is YXDXEAWPIOYZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-8(2)16-13(17)15-7-11-6-9-5-10(14)3-4-12(9)18-11/h3-6,8H,7H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea?
1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea has a molecular weight of 266.34 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 60562795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).