N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide

C16H11ClF3N3O3S — CID 22776906

IUPACN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3N3O3S/c1-8-10(3-2-4-13(8)23(25)26)14(24)22-15(27)21-12-6-5-9(7-11(12)17)16(18,19)20/h2-7H,1H3,(H2,21,22,24,27)
InChIKeyYMPFJZRYKSMCJX-UHFFFAOYSA-N
MW417.80 g/mol
LogP4.70
Rot. Bonds3

About N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide

N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide (PubChem CID 22776906) has the molecular formula C16H11ClF3N3O3S and a molecular weight of 417.80 g/mol. Its IUPAC name is N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
PubChem CID22776906
Molecular FormulaC16H11ClF3N3O3S
Molecular Weight417.80 g/mol
Exact Mass417.02
IUPAC NameN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3N3O3S/c1-8-10(3-2-4-13(8)23(25)26)14(24)22-15(27)21-12-6-5-9(7-11(12)17)16(18,19)20/h2-7H,1H3,(H2,21,22,24,27)
InChIKeyYMPFJZRYKSMCJX-UHFFFAOYSA-N
XLogP4.70
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 54.70
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]-2-methyl-3-nitrobenzamide
CID 17102287
N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 54787044
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 22775388
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
N-(4-bromo-2-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 17311397
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17335722
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide
CID 924543
2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 18823108
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide (CID 22776906) is N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?
The InChIKey is YMPFJZRYKSMCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O3S/c1-8-10(3-2-4-13(8)23(25)26)14(24)22-15(27)21-12-6-5-9(7-11(12)17)16(18,19)20/h2-7H,1H3,(H2,21,22,24,27).
What are the key properties of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide has a molecular weight of 417.80 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 22776906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).