4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide

C20H17N3O4S — CID 1339508

IUPAC4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4S/c1-2-27-18-10-8-15(12-17(18)23(25)26)19(24)22-20(28)21-16-9-7-13-5-3-4-6-14(13)11-16/h3-12H,2H2,1H3,(H2,21,22,24,28)
InChIKeyMDIHHOWKNMWFQS-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.27
Rot. Bonds5

About 4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide

4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide (PubChem CID 1339508) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
PubChem CID1339508
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4S/c1-2-27-18-10-8-15(12-17(18)23(25)26)19(24)22-20(28)21-16-9-7-13-5-3-4-6-14(13)11-16/h3-12H,2H2,1H3,(H2,21,22,24,28)
InChIKeyMDIHHOWKNMWFQS-UHFFFAOYSA-N
XLogP4.27
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3397688
4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide
CID 22775808
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
4-ethoxy-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 21230245
4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2186689
N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 22780082
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17318084

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide (CID 1339508) is 4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide?
The InChIKey is MDIHHOWKNMWFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-2-27-18-10-8-15(12-17(18)23(25)26)19(24)22-20(28)21-16-9-7-13-5-3-4-6-14(13)11-16/h3-12H,2H2,1H3,(H2,21,22,24,28).
What are the key properties of 4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide?
4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide has a molecular weight of 395.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide is sourced from PubChem (CID 1339508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).