1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

C14H20FN4O3S+ — CID 2108551

IUPAC1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESO=[N+]([O-])c1ccc(F)c(NC(=S)NCCC[NH+]2CCOCC2)c1
InChIInChI=1S/C14H19FN4O3S/c15-12-3-2-11(19(20)21)10-13(12)17-14(23)16-4-1-5-18-6-8-22-9-7-18/h2-3,10H,1,4-9H2,(H2,16,17,23)/p+1
InChIKeyNXOJYFSAZPZNQP-UHFFFAOYSA-O
MW343.40 g/mol
LogP0.33
Rot. Bonds6

About 1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 2108551) has the molecular formula C14H20FN4O3S+ and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID2108551
Molecular FormulaC14H20FN4O3S+
Molecular Weight343.40 g/mol
Exact Mass343.12
IUPAC Name1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESO=[N+]([O-])c1ccc(F)c(NC(=S)NCCC[NH+]2CCOCC2)c1
InChIInChI=1S/C14H19FN4O3S/c15-12-3-2-11(19(20)21)10-13(12)17-14(23)16-4-1-5-18-6-8-22-9-7-18/h2-3,10H,1,4-9H2,(H2,16,17,23)/p+1
InChIKeyNXOJYFSAZPZNQP-UHFFFAOYSA-O
XLogP0.33
TPSA80.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate
CID 8684647
1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
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
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8617117
N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine
CID 7446284
1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8620193
1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8620220
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8669408
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 2108551) is 1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is O=[N+]([O-])c1ccc(F)c(NC(=S)NCCC[NH+]2CCOCC2)c1.
What is the InChIKey of 1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is NXOJYFSAZPZNQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19FN4O3S/c15-12-3-2-11(19(20)21)10-13(12)17-14(23)16-4-1-5-18-6-8-22-9-7-18/h2-3,10H,1,4-9H2,(H2,16,17,23)/p+1.
What are the key properties of 1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 343.40 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 2108551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).