1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea

C19H21FN2O2S — CID 125173472

IUPAC1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
SMILESO=C(NC[C@H]1CCOC1)Nc1ccccc1SCc1ccccc1F
InChIInChI=1S/C19H21FN2O2S/c20-16-6-2-1-5-15(16)13-25-18-8-4-3-7-17(18)22-19(23)21-11-14-9-10-24-12-14/h1-8,14H,9-13H2,(H2,21,22,23)/t14-/m1/s1
InChIKeyBOJSGMRCULJKTN-CQSZACIVSA-N
MW360.45 g/mol
LogP4.28
Rot. Bonds6

About 1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea

1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea (PubChem CID 125173472) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
PubChem CID125173472
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
SMILESO=C(NC[C@H]1CCOC1)Nc1ccccc1SCc1ccccc1F
InChIInChI=1S/C19H21FN2O2S/c20-16-6-2-1-5-15(16)13-25-18-8-4-3-7-17(18)22-19(23)21-11-14-9-10-24-12-14/h1-8,14H,9-13H2,(H2,21,22,23)/t14-/m1/s1
InChIKeyBOJSGMRCULJKTN-CQSZACIVSA-N
XLogP4.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea (CID 125173472) is 1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea is O=C(NC[C@H]1CCOC1)Nc1ccccc1SCc1ccccc1F.
What is the InChIKey of 1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The InChIKey is BOJSGMRCULJKTN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c20-16-6-2-1-5-15(16)13-25-18-8-4-3-7-17(18)22-19(23)21-11-14-9-10-24-12-14/h1-8,14H,9-13H2,(H2,21,22,23)/t14-/m1/s1.
What are the key properties of 1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea has a molecular weight of 360.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 125173472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).