1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea

C14H20FN3OS — CID 5141275

IUPAC1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESFc1ccc(CNC(=S)NCCN2CCOCC2)cc1
InChIInChI=1S/C14H20FN3OS/c15-13-3-1-12(2-4-13)11-17-14(20)16-5-6-18-7-9-19-10-8-18/h1-4H,5-11H2,(H2,16,17,20)
InChIKeyPDLBEPYRHAADSQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.12
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea

1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 5141275) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID5141275
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESFc1ccc(CNC(=S)NCCN2CCOCC2)cc1
InChIInChI=1S/C14H20FN3OS/c15-13-3-1-12(2-4-13)11-17-14(20)16-5-6-18-7-9-19-10-8-18/h1-4H,5-11H2,(H2,16,17,20)
InChIKeyPDLBEPYRHAADSQ-UHFFFAOYSA-N
XLogP1.12
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 5141275) is 1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea is Fc1ccc(CNC(=S)NCCN2CCOCC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is PDLBEPYRHAADSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c15-13-3-1-12(2-4-13)11-17-14(20)16-5-6-18-7-9-19-10-8-18/h1-4H,5-11H2,(H2,16,17,20).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 297.40 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 5141275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).