dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate

C22H25N3O7S — CID 2957914

IUPACdipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c1
InChIInChI=1S/C22H25N3O7S/c1-12(2)31-20(26)14-8-15(21(27)32-13(3)4)10-16(9-14)23-22(33)24-18-7-6-17(25(28)29)11-19(18)30-5/h6-13H,1-5H3,(H2,23,24,33)
InChIKeyKZOUIIVNAPOKKU-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.54
Rot. Bonds8

About dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate

dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate (PubChem CID 2957914) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate
PubChem CID2957914
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Namedipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c1
InChIInChI=1S/C22H25N3O7S/c1-12(2)31-20(26)14-8-15(21(27)32-13(3)4)10-16(9-14)23-22(33)24-18-7-6-17(25(28)29)11-19(18)30-5/h6-13H,1-5H3,(H2,23,24,33)
InChIKeyKZOUIIVNAPOKKU-UHFFFAOYSA-N
XLogP4.54
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.54
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 dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate (CID 2957914) is dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate is COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c1.
What is the InChIKey of dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The InChIKey is KZOUIIVNAPOKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-12(2)31-20(26)14-8-15(21(27)32-13(3)4)10-16(9-14)23-22(33)24-18-7-6-17(25(28)29)11-19(18)30-5/h6-13H,1-5H3,(H2,23,24,33).
What are the key properties of dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate has a molecular weight of 475.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 5-[(2-methoxy-4-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2957914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).