N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide

C14H8Cl2N4O5S — CID 3382172

IUPACN-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8Cl2N4O5S/c15-8-1-2-12(11(16)5-8)17-14(26)18-13(21)7-3-9(19(22)23)6-10(4-7)20(24)25/h1-6H,(H2,17,18,21,26)
InChIKeyYUEMKAWLGLNAIS-UHFFFAOYSA-N
MW415.21 g/mol
LogP3.94
Rot. Bonds4

About N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide

N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 3382172) has the molecular formula C14H8Cl2N4O5S and a molecular weight of 415.21 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
PubChem CID3382172
Molecular FormulaC14H8Cl2N4O5S
Molecular Weight415.21 g/mol
Exact Mass413.96
IUPAC NameN-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8Cl2N4O5S/c15-8-1-2-12(11(16)5-8)17-14(26)18-13(21)7-3-9(19(22)23)6-10(4-7)20(24)25/h1-6H,(H2,17,18,21,26)
InChIKeyYUEMKAWLGLNAIS-UHFFFAOYSA-N
XLogP3.94
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 53.94
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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Related Compounds

3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide
CID 46762701
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4659713
4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
CID 4673863
N-[(2,4-dichlorophenyl)carbamothioyl]-4-fluorobenzamide
CID 823889
N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
CID 3966361
3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290462
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide (CID 3382172) is N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide is O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is YUEMKAWLGLNAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4O5S/c15-8-1-2-12(11(16)5-8)17-14(26)18-13(21)7-3-9(19(22)23)6-10(4-7)20(24)25/h1-6H,(H2,17,18,21,26).
What are the key properties of N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide?
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 415.21 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 3382172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).