1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C13H19F2N4OS+ — CID 8657931

IUPAC1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFc1ccc(NNC(=S)NCC[NH+]2CCOCC2)c(F)c1
InChIInChI=1S/C13H18F2N4OS/c14-10-1-2-12(11(15)9-10)17-18-13(21)16-3-4-19-5-7-20-8-6-19/h1-2,9,17H,3-8H2,(H2,16,18,21)/p+1
InChIKeyLJNSFEBXHCXKPH-UHFFFAOYSA-O
MW317.38 g/mol
LogP-0.33
Rot. Bonds5

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

1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8657931) has the molecular formula C13H19F2N4OS+ and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8657931
Molecular FormulaC13H19F2N4OS+
Molecular Weight317.38 g/mol
Exact Mass317.12
IUPAC Name1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFc1ccc(NNC(=S)NCC[NH+]2CCOCC2)c(F)c1
InChIInChI=1S/C13H18F2N4OS/c14-10-1-2-12(11(15)9-10)17-18-13(21)16-3-4-19-5-7-20-8-6-19/h1-2,9,17H,3-8H2,(H2,16,18,21)/p+1
InChIKeyLJNSFEBXHCXKPH-UHFFFAOYSA-O
XLogP-0.33
TPSA49.76 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4068765
1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8657952
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate
CID 2381772
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8678796
1-(2,4-difluoroanilino)-3-methylthiourea
CID 8657917
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8788525
1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135612456
1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea
CID 2396010
1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2108551
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8669415
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7210075

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8657931) is 1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is Fc1ccc(NNC(=S)NCC[NH+]2CCOCC2)c(F)c1.
What is the InChIKey of 1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is LJNSFEBXHCXKPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18F2N4OS/c14-10-1-2-12(11(15)9-10)17-18-13(21)16-3-4-19-5-7-20-8-6-19/h1-2,9,17H,3-8H2,(H2,16,18,21)/p+1.
What are the key properties of 1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 317.38 g/mol, XLogP of -0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8657931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).