1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea

C13H19N4O3S+ — CID 7066388

IUPAC1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C13H18N4O3S/c18-17(19)12-3-1-11(2-4-12)15-13(21)14-5-6-16-7-9-20-10-8-16/h1-4H,5-10H2,(H2,14,15,21)/p+1
InChIKeyLYLIPYDOCVRBDW-UHFFFAOYSA-O
MW311.39 g/mol
LogP-0.20
Rot. Bonds5

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

1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea (PubChem CID 7066388) has the molecular formula C13H19N4O3S+ and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
PubChem CID7066388
Molecular FormulaC13H19N4O3S+
Molecular Weight311.39 g/mol
Exact Mass311.12
IUPAC Name1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C13H18N4O3S/c18-17(19)12-3-1-11(2-4-12)15-13(21)14-5-6-16-7-9-20-10-8-16/h1-4H,5-10H2,(H2,14,15,21)/p+1
InChIKeyLYLIPYDOCVRBDW-UHFFFAOYSA-O
XLogP-0.20
TPSA80.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8620193
2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate
CID 8684647
1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2108551
(2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)propanamide
CID 7443030
N-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4744532
4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate
CID 2381772
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline
CID 7451862
2-morpholin-4-ium-4-yl-N-[3-(4-nitroanilino)propyl]acetamide
CID 7371288
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8660333
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8659731

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea (CID 7066388) is 1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea?
The InChIKey is LYLIPYDOCVRBDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4O3S/c18-17(19)12-3-1-11(2-4-12)15-13(21)14-5-6-16-7-9-20-10-8-16/h1-4H,5-10H2,(H2,14,15,21)/p+1.
What are the key properties of 1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea?
1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea has a molecular weight of 311.39 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 7066388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).