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

C17H16ClN3O4S — CID 1339515

IUPACN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN3O4S/c1-3-25-15-8-7-11(9-14(15)21(23)24)16(22)20-17(26)19-13-6-4-5-12(18)10(13)2/h4-9H,3H2,1-2H3,(H2,19,20,22,26)
InChIKeyVUUBZKWYFSVINM-UHFFFAOYSA-N
MW393.85 g/mol
LogP4.08
Rot. Bonds5

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

N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 1339515) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
PubChem CID1339515
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN3O4S/c1-3-25-15-8-7-11(9-14(15)21(23)24)16(22)20-17(26)19-13-6-4-5-12(18)10(13)2/h4-9H,3H2,1-2H3,(H2,19,20,22,26)
InChIKeyVUUBZKWYFSVINM-UHFFFAOYSA-N
XLogP4.08
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 54.08
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-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
CID 5153818
4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide
CID 22775808
4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2186689
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3397688
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338800
4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
CID 1339508
3-chloro-N-(3-chloro-2-methylphenyl)-4-ethoxybenzamide
CID 886779
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
4-ethoxy-3-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 9394635
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide (CID 1339515) is N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is VUUBZKWYFSVINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-3-25-15-8-7-11(9-14(15)21(23)24)16(22)20-17(26)19-13-6-4-5-12(18)10(13)2/h4-9H,3H2,1-2H3,(H2,19,20,22,26).
What are the key properties of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 393.85 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 1339515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).