1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea

C19H19FN2O2S — CID 99980785

IUPAC1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea
SMILESC[C@@](O)(CNC(=O)NCc1ccc(F)cc1)c1cc2ccccc2s1
InChIInChI=1S/C19H19FN2O2S/c1-19(24,17-10-14-4-2-3-5-16(14)25-17)12-22-18(23)21-11-13-6-8-15(20)9-7-13/h2-10,24H,11-12H2,1H3,(H2,21,22,23)/t19-/m1/s1
InChIKeyROVOVTWPYSLNLM-LJQANCHMSA-N
MW358.44 g/mol
LogP3.75
Rot. Bonds5

About 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea

1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 99980785) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID99980785
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea
SMILESC[C@@](O)(CNC(=O)NCc1ccc(F)cc1)c1cc2ccccc2s1
InChIInChI=1S/C19H19FN2O2S/c1-19(24,17-10-14-4-2-3-5-16(14)25-17)12-22-18(23)21-11-13-6-8-15(20)9-7-13/h2-10,24H,11-12H2,1H3,(H2,21,22,23)/t19-/m1/s1
InChIKeyROVOVTWPYSLNLM-LJQANCHMSA-N
XLogP3.75
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 86264041
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(4-fluorophenyl)acetamide
CID 99979902
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]acetamide
CID 99979783
1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea
CID 99980805
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 99980052
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]cyclopropanecarboxamide
CID 99979795
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]urea
CID 121086013
1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea
CID 99980812
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 86263942
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]methanesulfonamide
CID 99980288
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 86264004
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 99980328

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea (CID 99980785) is 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea is C[C@@](O)(CNC(=O)NCc1ccc(F)cc1)c1cc2ccccc2s1.
What is the InChIKey of 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is ROVOVTWPYSLNLM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-19(24,17-10-14-4-2-3-5-16(14)25-17)12-22-18(23)21-11-13-6-8-15(20)9-7-13/h2-10,24H,11-12H2,1H3,(H2,21,22,23)/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea?
1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 358.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 99980785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).