1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea

C13H17ClFN3OS — CID 714364

IUPAC1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESFc1cc(Cl)ccc1NC(=S)NCCN1CCOCC1
InChIInChI=1S/C13H17ClFN3OS/c14-10-1-2-12(11(15)9-10)17-13(20)16-3-4-18-5-7-19-8-6-18/h1-2,9H,3-8H2,(H2,16,17,20)
InChIKeyYYLUQKSYMSAENG-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.10
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea

1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 714364) has the molecular formula C13H17ClFN3OS and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID714364
Molecular FormulaC13H17ClFN3OS
Molecular Weight317.82 g/mol
Exact Mass317.08
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESFc1cc(Cl)ccc1NC(=S)NCCN1CCOCC1
InChIInChI=1S/C13H17ClFN3OS/c14-10-1-2-12(11(15)9-10)17-13(20)16-3-4-18-5-7-19-8-6-18/h1-2,9H,3-8H2,(H2,16,17,20)
InChIKeyYYLUQKSYMSAENG-UHFFFAOYSA-N
XLogP2.10
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.10
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-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea (CID 714364) is 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea is Fc1cc(Cl)ccc1NC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is YYLUQKSYMSAENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3OS/c14-10-1-2-12(11(15)9-10)17-13(20)16-3-4-18-5-7-19-8-6-18/h1-2,9H,3-8H2,(H2,16,17,20).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 317.82 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 714364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).