methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate

C15H18N4O5S — CID 5367974

IUPACmethyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate
SMILESCOC(=O)C/N=C(\NC(=S)N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O5S/c1-23-13(20)10-16-14(11-3-2-4-12(9-11)19(21)22)17-15(25)18-5-7-24-8-6-18/h2-4,9H,5-8,10H2,1H3,(H,16,17,25)
InChIKeyYUSPBBXDNRNQNO-UHFFFAOYSA-N
MW366.40 g/mol
LogP0.72
Rot. Bonds4

About methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate

methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate (PubChem CID 5367974) has the molecular formula C15H18N4O5S and a molecular weight of 366.40 g/mol. Its IUPAC name is methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate
PubChem CID5367974
Molecular FormulaC15H18N4O5S
Molecular Weight366.40 g/mol
Exact Mass366.10
IUPAC Namemethyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate
SMILESCOC(=O)C/N=C(\NC(=S)N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O5S/c1-23-13(20)10-16-14(11-3-2-4-12(9-11)19(21)22)17-15(25)18-5-7-24-8-6-18/h2-4,9H,5-8,10H2,1H3,(H,16,17,25)
InChIKeyYUSPBBXDNRNQNO-UHFFFAOYSA-N
XLogP0.72
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
CID 130429937
(1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride
CID 10495429
2-amino-N-(morpholine-4-carbothioyl)-4-nitrobenzamide
CID 139228066
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
3-methoxy-N-(morpholine-4-carbothioyl)benzamide
CID 5372118
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
CID 2250350
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 54788370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate?
The IUPAC name of methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate (CID 5367974) is methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate.
What is the SMILES notation for methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate?
The canonical SMILES for methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate is COC(=O)C/N=C(\NC(=S)N1CCOCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate?
The InChIKey is YUSPBBXDNRNQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S/c1-23-13(20)10-16-14(11-3-2-4-12(9-11)19(21)22)17-15(25)18-5-7-24-8-6-18/h2-4,9H,5-8,10H2,1H3,(H,16,17,25).
What are the key properties of methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate?
methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate has a molecular weight of 366.40 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate is sourced from PubChem (CID 5367974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).