ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate

C18H18N4O4S — CID 57325929

IUPACethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)/N=C(\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N4O4S/c1-2-26-16(23)12-19-18(27)21-17(13-6-4-3-5-7-13)20-14-8-10-15(11-9-14)22(24)25/h3-11H,2,12H2,1H3,(H2,19,20,21,27)
InChIKeyQYHWSRLITRTLQM-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.89
Rot. Bonds6

About ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate

ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate (PubChem CID 57325929) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate
PubChem CID57325929
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Nameethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)/N=C(\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N4O4S/c1-2-26-16(23)12-19-18(27)21-17(13-6-4-3-5-7-13)20-14-8-10-15(11-9-14)22(24)25/h3-11H,2,12H2,1H3,(H2,19,20,21,27)
InChIKeyQYHWSRLITRTLQM-UHFFFAOYSA-N
XLogP2.89
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
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CID 40629950
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
CID 134093202
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
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ethyl 2-(1-phenylethenylamino)acetate
CID 142204564
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl 2-diphenylphosphoryl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 3325891
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
ethyl 2-[(3-fluoro-5-nitrobenzoyl)amino]acetate
CID 78953187
ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate
CID 60612325
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
CID 60638880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate (CID 57325929) is ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate is CCOC(=O)CNC(=S)/N=C(\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate?
The InChIKey is QYHWSRLITRTLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-2-26-16(23)12-19-18(27)21-17(13-6-4-3-5-7-13)20-14-8-10-15(11-9-14)22(24)25/h3-11H,2,12H2,1H3,(H2,19,20,21,27).
What are the key properties of ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate?
ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate has a molecular weight of 386.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate is sourced from PubChem (CID 57325929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).