2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate

C14H20N4O4S — CID 8684647

IUPAC2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(NC(=S)NCCC[NH+]2CCOCC2)c1
InChIInChI=1S/C14H20N4O4S/c19-13-3-2-11(18(20)21)10-12(13)16-14(23)15-4-1-5-17-6-8-22-9-7-17/h2-3,10,19H,1,4-9H2,(H2,15,16,23)
InChIKeyMRUZMOJBOBMNQC-UHFFFAOYSA-N
MW340.41 g/mol
LogP-0.74
Rot. Bonds6

About 2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate

2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate (PubChem CID 8684647) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate.

Molecular Properties

Compound Name2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate
PubChem CID8684647
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(NC(=S)NCCC[NH+]2CCOCC2)c1
InChIInChI=1S/C14H20N4O4S/c19-13-3-2-11(18(20)21)10-12(13)16-14(23)15-4-1-5-17-6-8-22-9-7-17/h2-3,10,19H,1,4-9H2,(H2,15,16,23)
InChIKeyMRUZMOJBOBMNQC-UHFFFAOYSA-N
XLogP-0.74
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2108551
1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7210075
4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate
CID 8684649
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
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-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
N-(2-chloro-5-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2082920

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate?
The IUPAC name of 2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate (CID 8684647) is 2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate.
What is the SMILES notation for 2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate?
The canonical SMILES for 2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(NC(=S)NCCC[NH+]2CCOCC2)c1.
What is the InChIKey of 2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate?
The InChIKey is MRUZMOJBOBMNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S/c19-13-3-2-11(18(20)21)10-12(13)16-14(23)15-4-1-5-17-6-8-22-9-7-17/h2-3,10,19H,1,4-9H2,(H2,15,16,23).
What are the key properties of 2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate?
2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate has a molecular weight of 340.41 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate is sourced from PubChem (CID 8684647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).