diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate

C20H21N3O7S — CID 2957492

IUPACdiethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C20H21N3O7S/c1-4-29-18(24)12-6-8-14(19(25)30-5-2)16(10-12)22-20(31)21-15-9-7-13(23(26)27)11-17(15)28-3/h6-11H,4-5H2,1-3H3,(H2,21,22,31)
InChIKeyBHYAPMHXMSCJNS-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.77
Rot. Bonds8

About diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate

diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate (PubChem CID 2957492) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate
PubChem CID2957492
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Namediethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C20H21N3O7S/c1-4-29-18(24)12-6-8-14(19(25)30-5-2)16(10-12)22-20(31)21-15-9-7-13(23(26)27)11-17(15)28-3/h6-11H,4-5H2,1-3H3,(H2,21,22,31)
InChIKeyBHYAPMHXMSCJNS-UHFFFAOYSA-N
XLogP3.77
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate (CID 2957492) is diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate is CCOC(=O)c1ccc(C(=O)OCC)c(NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)c1.
What is the InChIKey of diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate?
The InChIKey is BHYAPMHXMSCJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-4-29-18(24)12-6-8-14(19(25)30-5-2)16(10-12)22-20(31)21-15-9-7-13(23(26)27)11-17(15)28-3/h6-11H,4-5H2,1-3H3,(H2,21,22,31).
What are the key properties of diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate?
diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate has a molecular weight of 447.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2957492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).