1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea

C18H27N3O2S — CID 60611963

IUPAC1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc(CC(=O)N2CCSCC2)cc1
InChIInChI=1S/C18H27N3O2S/c1-2-3-4-9-19-18(23)20-16-7-5-15(6-8-16)14-17(22)21-10-12-24-13-11-21/h5-8H,2-4,9-14H2,1H3,(H2,19,20,23)
InChIKeyVBRLOZXCCPASFN-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.12
Rot. Bonds7

About 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea

1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea (PubChem CID 60611963) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea
PubChem CID60611963
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc(CC(=O)N2CCSCC2)cc1
InChIInChI=1S/C18H27N3O2S/c1-2-3-4-9-19-18(23)20-16-7-5-15(6-8-16)14-17(22)21-10-12-24-13-11-21/h5-8H,2-4,9-14H2,1H3,(H2,19,20,23)
InChIKeyVBRLOZXCCPASFN-UHFFFAOYSA-N
XLogP3.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 95157329
1-(4-methylcyclohexyl)-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60612038
2-amino-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanamide
CID 119310610
1-(cyclohexylmethyl)-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60611862
N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide
CID 56520484
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 56518670
1-ethyl-3-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]phenyl]urea
CID 121061896
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 60612014
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
2-amino-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-2-phenylpropanamide
CID 120590930
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea?
The IUPAC name of 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea (CID 60611963) is 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea.
What is the SMILES notation for 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea?
The canonical SMILES for 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea is CCCCCNC(=O)Nc1ccc(CC(=O)N2CCSCC2)cc1.
What is the InChIKey of 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea?
The InChIKey is VBRLOZXCCPASFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-2-3-4-9-19-18(23)20-16-7-5-15(6-8-16)14-17(22)21-10-12-24-13-11-21/h5-8H,2-4,9-14H2,1H3,(H2,19,20,23).
What are the key properties of 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea?
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea has a molecular weight of 349.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea is sourced from PubChem (CID 60611963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).