1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea

C16H23FN2O2S — CID 110933179

IUPAC1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea
SMILESO=C(NCCSCc1ccccc1F)NC1CCCCC1O
InChIInChI=1S/C16H23FN2O2S/c17-13-6-2-1-5-12(13)11-22-10-9-18-16(21)19-14-7-3-4-8-15(14)20/h1-2,5-6,14-15,20H,3-4,7-11H2,(H2,18,19,21)
InChIKeyCCERSTOESIETMZ-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.66
Rot. Bonds6

About 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea

1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea (PubChem CID 110933179) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea.

Molecular Properties

Compound Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea
PubChem CID110933179
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea
SMILESO=C(NCCSCc1ccccc1F)NC1CCCCC1O
InChIInChI=1S/C16H23FN2O2S/c17-13-6-2-1-5-12(13)11-22-10-9-18-16(21)19-14-7-3-4-8-15(14)20/h1-2,5-6,14-15,20H,3-4,7-11H2,(H2,18,19,21)
InChIKeyCCERSTOESIETMZ-UHFFFAOYSA-N
XLogP2.66
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 60612560
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea
CID 100744275
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
1-[2-[2-(difluoromethoxy)phenyl]ethyl]-3-[(1S,2R)-2-hydroxycyclohexyl]urea
CID 99858558
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454076
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 99969880
4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 8744638
(2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide
CID 120784458
2-(2-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
CID 94414053
3-(2-fluorophenyl)sulfanyl-N-(2-hydroxycyclohexyl)propanamide
CID 62358670
3-(2-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]propanamide
CID 104927361
2-[(2-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64818051

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea?
The IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea (CID 110933179) is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea.
What is the SMILES notation for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea?
The canonical SMILES for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea is O=C(NCCSCc1ccccc1F)NC1CCCCC1O.
What is the InChIKey of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea?
The InChIKey is CCERSTOESIETMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c17-13-6-2-1-5-12(13)11-22-10-9-18-16(21)19-14-7-3-4-8-15(14)20/h1-2,5-6,14-15,20H,3-4,7-11H2,(H2,18,19,21).
What are the key properties of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea?
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea has a molecular weight of 326.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea is sourced from PubChem (CID 110933179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).