N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

C17H17N3O4S — CID 1336942

IUPACN-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O4S/c1-3-24-14-8-6-13(7-9-14)18-17(25)19-16(21)12-5-4-11(2)15(10-12)20(22)23/h4-10H,3H2,1-2H3,(H2,18,19,21,25)
InChIKeyNEVGCWHHHSXCJO-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.43
Rot. Bonds5

About N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 1336942) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID1336942
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O4S/c1-3-24-14-8-6-13(7-9-14)18-17(25)19-16(21)12-5-4-11(2)15(10-12)20(22)23/h4-10H,3H2,1-2H3,(H2,18,19,21,25)
InChIKeyNEVGCWHHHSXCJO-UHFFFAOYSA-N
XLogP3.43
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.43
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

N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337935
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335
4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350
4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
CID 1339508

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (CID 1336942) is N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is CCOc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is NEVGCWHHHSXCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-3-24-14-8-6-13(7-9-14)18-17(25)19-16(21)12-5-4-11(2)15(10-12)20(22)23/h4-10H,3H2,1-2H3,(H2,18,19,21,25).
What are the key properties of N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 359.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 1336942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).