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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Related Compounds

1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea
CID 60562795
1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
CID 108865842
1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 56824094
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[(2R)-1-hydroxy-4-methoxybutan-2-yl]urea
CID 124851471
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
5-(3-fluorophenyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 71709188
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea
CID 126780744
1-(1-adamantylmethyl)-3-(pyridin-3-ylmethyl)urea
CID 108870288
3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24538472

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).