1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea

C14H20ClN3OS — CID 2244055

IUPAC1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NCCCN1CCOCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3OS/c15-12-2-4-13(5-3-12)17-14(20)16-6-1-7-18-8-10-19-11-9-18/h2-5H,1,6-11H2,(H2,16,17,20)
InChIKeyIXVTZUVPJTUQNO-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.35
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea

1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 2244055) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID2244055
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NCCCN1CCOCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3OS/c15-12-2-4-13(5-3-12)17-14(20)16-6-1-7-18-8-10-19-11-9-18/h2-5H,1,6-11H2,(H2,16,17,20)
InChIKeyIXVTZUVPJTUQNO-UHFFFAOYSA-N
XLogP2.35
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 2244055) is 1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea is S=C(NCCCN1CCOCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is IXVTZUVPJTUQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c15-12-2-4-13(5-3-12)17-14(20)16-6-1-7-18-8-10-19-11-9-18/h2-5H,1,6-11H2,(H2,16,17,20).
What are the key properties of 1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 313.85 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 2244055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).