1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea

C13H17Cl2N3OS — CID 880381

IUPAC1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2N3OS/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)
InChIKeyNKFKRTWTZWZHNQ-UHFFFAOYSA-N
MW334.27 g/mol
LogP2.61
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea

1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 880381) has the molecular formula C13H17Cl2N3OS and a molecular weight of 334.27 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID880381
Molecular FormulaC13H17Cl2N3OS
Molecular Weight334.27 g/mol
Exact Mass333.05
IUPAC Name1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2N3OS/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)
InChIKeyNKFKRTWTZWZHNQ-UHFFFAOYSA-N
XLogP2.61
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Urea, 1-(p-chlorophenyl)-3-(3-morpholinopropyl)-
CID 1809198
N'-(2-(Morpholin-4-yl)ethyl)-N-phenylcarbamimidothioic acid
CID 722642
N-(4-chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 841905
N-(2,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide
CID 881854
N-(4-chloro-2-fluorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 714364
1-(3-Chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 1592843
N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958699
N-(3-chlorophenyl)morpholine-4-carbothioamide
CID 876893
N-(3,4-dichlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 878979
N-(4-chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]urea
CID 873825
1-Cyclohexyl-3-(2,4-dichlorophenyl)thiourea
CID 886589
1-(4-Chlorophenyl)-3-morpholinothiourea
CID 4179018

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea (CID 880381) is 1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea is S=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is NKFKRTWTZWZHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3OS/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-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 334.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 880381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).