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

C13H18ClFN3OS+ — CID 4068765

IUPAC1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFc1cc(Cl)ccc1NC(=S)NCC[NH+]1CCOCC1
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)/p+1
InChIKeyYYLUQKSYMSAENG-UHFFFAOYSA-O
MW318.82 g/mol
LogP0.68
Rot. Bonds4

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

1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 4068765) has the molecular formula C13H18ClFN3OS+ and a molecular weight of 318.82 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID4068765
Molecular FormulaC13H18ClFN3OS+
Molecular Weight318.82 g/mol
Exact Mass318.08
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFc1cc(Cl)ccc1NC(=S)NCC[NH+]1CCOCC1
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)/p+1
InChIKeyYYLUQKSYMSAENG-UHFFFAOYSA-O
XLogP0.68
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8788525
1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8657931
1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8767433
1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2108551
1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8669408
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8676518
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8678796
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7210075
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 4068765) is 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is Fc1cc(Cl)ccc1NC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is YYLUQKSYMSAENG-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 318.82 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 4068765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).