4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide

C17H17N3O5S — CID 1337084

IUPAC4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccccc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c1-3-25-15-9-8-11(10-13(15)20(22)23)16(21)19-17(26)18-12-6-4-5-7-14(12)24-2/h4-10H,3H2,1-2H3,(H2,18,19,21,26)
InChIKeyWJYQSHRBZJRCGH-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.13
Rot. Bonds6

About 4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide

4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 1337084) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide
PubChem CID1337084
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccccc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c1-3-25-15-9-8-11(10-13(15)20(22)23)16(21)19-17(26)18-12-6-4-5-7-14(12)24-2/h4-10H,3H2,1-2H3,(H2,18,19,21,26)
InChIKeyWJYQSHRBZJRCGH-UHFFFAOYSA-N
XLogP3.13
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide (CID 1337084) is 4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccccc2OC)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is WJYQSHRBZJRCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-3-25-15-9-8-11(10-13(15)20(22)23)16(21)19-17(26)18-12-6-4-5-7-14(12)24-2/h4-10H,3H2,1-2H3,(H2,18,19,21,26).
What are the key properties of 4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide?
4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 375.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2-methoxyphenyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 1337084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).