N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide

C15H9ClF3N3O3S — CID 54787044

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H9ClF3N3O3S/c16-10-6-5-8(15(17,18)19)7-11(10)20-14(26)21-13(23)9-3-1-2-4-12(9)22(24)25/h1-7H,(H2,20,21,23,26)
InChIKeySPTZSSBFWXSWDD-UHFFFAOYSA-N
MW403.77 g/mol
LogP4.39
Rot. Bonds3

About N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide

N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 54787044) has the molecular formula C15H9ClF3N3O3S and a molecular weight of 403.77 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID54787044
Molecular FormulaC15H9ClF3N3O3S
Molecular Weight403.77 g/mol
Exact Mass403.00
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H9ClF3N3O3S/c16-10-6-5-8(15(17,18)19)7-11(10)20-14(26)21-13(23)9-3-1-2-4-12(9)22(24)25/h1-7H,(H2,20,21,23,26)
InChIKeySPTZSSBFWXSWDD-UHFFFAOYSA-N
XLogP4.39
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 22776906
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338800
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
CID 3111250
2-butoxy-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 54787028
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 16959400
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-nitrobenzamide
CID 2977840
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2297065
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2904522
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide (CID 54787044) is N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide is O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is SPTZSSBFWXSWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O3S/c16-10-6-5-8(15(17,18)19)7-11(10)20-14(26)21-13(23)9-3-1-2-4-12(9)22(24)25/h1-7H,(H2,20,21,23,26).
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 403.77 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 54787044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).