1-(4-chlorophenyl)-3-morpholin-4-ylthiourea

C11H14ClN3OS — CID 4179018

IUPAC1-(4-chlorophenyl)-3-morpholin-4-ylthiourea
SMILESS=C(Nc1ccc(Cl)cc1)NN1CCOCC1
InChIInChI=1S/C11H14ClN3OS/c12-9-1-3-10(4-2-9)13-11(17)14-15-5-7-16-8-6-15/h1-4H,5-8H2,(H2,13,14,17)
InChIKeyXUESCXAZEMEGCX-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.87
Rot. Bonds2

About 1-(4-chlorophenyl)-3-morpholin-4-ylthiourea

1-(4-chlorophenyl)-3-morpholin-4-ylthiourea (PubChem CID 4179018) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-morpholin-4-ylthiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-morpholin-4-ylthiourea
PubChem CID4179018
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name1-(4-chlorophenyl)-3-morpholin-4-ylthiourea
SMILESS=C(Nc1ccc(Cl)cc1)NN1CCOCC1
InChIInChI=1S/C11H14ClN3OS/c12-9-1-3-10(4-2-9)13-11(17)14-15-5-7-16-8-6-15/h1-4H,5-8H2,(H2,13,14,17)
InChIKeyXUESCXAZEMEGCX-UHFFFAOYSA-N
XLogP1.87
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.87
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-chlorophenyl)-3-morpholin-4-ylthiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-morpholin-4-ylthiourea (CID 4179018) is 1-(4-chlorophenyl)-3-morpholin-4-ylthiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-morpholin-4-ylthiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-morpholin-4-ylthiourea is S=C(Nc1ccc(Cl)cc1)NN1CCOCC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-morpholin-4-ylthiourea?
The InChIKey is XUESCXAZEMEGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c12-9-1-3-10(4-2-9)13-11(17)14-15-5-7-16-8-6-15/h1-4H,5-8H2,(H2,13,14,17).
What are the key properties of 1-(4-chlorophenyl)-3-morpholin-4-ylthiourea?
1-(4-chlorophenyl)-3-morpholin-4-ylthiourea has a molecular weight of 271.77 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-morpholin-4-ylthiourea is sourced from PubChem (CID 4179018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).