1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea

C14H19N5O3S — CID 126377027

IUPAC1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C14H19N5O3S/c1-2-15-14(23)17-16-10-11-9-12(19(20)21)3-4-13(11)18-5-7-22-8-6-18/h3-4,9-10H,2,5-8H2,1H3,(H2,15,17,23)/b16-10+
InChIKeyKRQQQPUPWMGVQP-MHWRWJLKSA-N
MW337.41 g/mol
LogP1.25
Rot. Bonds5

About 1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea

1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 126377027) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
PubChem CID126377027
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C14H19N5O3S/c1-2-15-14(23)17-16-10-11-9-12(19(20)21)3-4-13(11)18-5-7-22-8-6-18/h3-4,9-10H,2,5-8H2,1H3,(H2,15,17,23)/b16-10+
InChIKeyKRQQQPUPWMGVQP-MHWRWJLKSA-N
XLogP1.25
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126126118
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 94837768
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124551746
(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837883
1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine
CID 19060190
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837847

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea (CID 126377027) is 1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea is CCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is KRQQQPUPWMGVQP-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-2-15-14(23)17-16-10-11-9-12(19(20)21)3-4-13(11)18-5-7-22-8-6-18/h3-4,9-10H,2,5-8H2,1H3,(H2,15,17,23)/b16-10+.
What are the key properties of 1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 337.41 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 126377027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).