1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

C16H19FN2O3S — CID 111618677

IUPAC1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCc1c(CNC(=O)NCC2(O)CCSC2)oc2ccc(F)cc12
InChIInChI=1S/C16H19FN2O3S/c1-10-12-6-11(17)2-3-13(12)22-14(10)7-18-15(20)19-8-16(21)4-5-23-9-16/h2-3,6,21H,4-5,7-9H2,1H3,(H2,18,19,20)
InChIKeyLBVJKYSGVALVRL-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.55
Rot. Bonds4

About 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 111618677) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID111618677
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCc1c(CNC(=O)NCC2(O)CCSC2)oc2ccc(F)cc12
InChIInChI=1S/C16H19FN2O3S/c1-10-12-6-11(17)2-3-13(12)22-14(10)7-18-15(20)19-8-16(21)4-5-23-9-16/h2-3,6,21H,4-5,7-9H2,1H3,(H2,18,19,20)
InChIKeyLBVJKYSGVALVRL-UHFFFAOYSA-N
XLogP2.55
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 111618677) is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is Cc1c(CNC(=O)NCC2(O)CCSC2)oc2ccc(F)cc12.
What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is LBVJKYSGVALVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-10-12-6-11(17)2-3-13(12)22-14(10)7-18-15(20)19-8-16(21)4-5-23-9-16/h2-3,6,21H,4-5,7-9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 338.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 111618677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).