N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C16H8ClF7N2O2S — CID 17104896

IUPACN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)c(F)c1F
InChIInChI=1S/C16H8ClF7N2O2S/c1-28-13-11(20)9(18)8(10(19)12(13)21)14(27)26-15(29)25-7-3-2-5(4-6(7)17)16(22,23)24/h2-4H,1H3,(H2,25,26,27,29)
InChIKeyZMMWWSFLSSNCAN-UHFFFAOYSA-N
MW460.76 g/mol
LogP5.05
Rot. Bonds3

About N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 17104896) has the molecular formula C16H8ClF7N2O2S and a molecular weight of 460.76 g/mol. Its IUPAC name is N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID17104896
Molecular FormulaC16H8ClF7N2O2S
Molecular Weight460.76 g/mol
Exact Mass459.99
IUPAC NameN-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)c(F)c1F
InChIInChI=1S/C16H8ClF7N2O2S/c1-28-13-11(20)9(18)8(10(19)12(13)21)14(27)26-15(29)25-7-3-2-5(4-6(7)17)16(22,23)24/h2-4H,1H3,(H2,25,26,27,29)
InChIKeyZMMWWSFLSSNCAN-UHFFFAOYSA-N
XLogP5.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17103893
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17335722
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 22775388
2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 22780569
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 22776906
N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22776426
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114280
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114278
N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17336257
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22778050

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 17104896) is N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)c(F)c1F.
What is the InChIKey of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is ZMMWWSFLSSNCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF7N2O2S/c1-28-13-11(20)9(18)8(10(19)12(13)21)14(27)26-15(29)25-7-3-2-5(4-6(7)17)16(22,23)24/h2-4H,1H3,(H2,25,26,27,29).
What are the key properties of N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 460.76 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 17104896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).