1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea

C16H14FN3OS — CID 60562794

IUPAC1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)NCc1cc2cc(F)ccc2s1
InChIInChI=1S/C16H14FN3OS/c17-13-3-4-15-12(6-13)7-14(22-15)10-20-16(21)19-9-11-2-1-5-18-8-11/h1-8H,9-10H2,(H2,19,20,21)
InChIKeyIKJATUFDKVFLFR-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.43
Rot. Bonds4

About 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea

1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 60562794) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID60562794
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)NCc1cc2cc(F)ccc2s1
InChIInChI=1S/C16H14FN3OS/c17-13-3-4-15-12(6-13)7-14(22-15)10-20-16(21)19-9-11-2-1-5-18-8-11/h1-8H,9-10H2,(H2,19,20,21)
InChIKeyIKJATUFDKVFLFR-UHFFFAOYSA-N
XLogP3.43
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea (CID 60562794) is 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)NCc1cc2cc(F)ccc2s1.
What is the InChIKey of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is IKJATUFDKVFLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-13-3-4-15-12(6-13)7-14(22-15)10-20-16(21)19-9-11-2-1-5-18-8-11/h1-8H,9-10H2,(H2,19,20,21).
What are the key properties of 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea?
1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 315.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 60562794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).