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

C16H10F6N2O3S — CID 22778050

IUPACN-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2OC(F)F)c(F)c1F
InChIInChI=1S/C16H10F6N2O3S/c1-26-13-11(19)9(17)8(10(18)12(13)20)14(25)24-16(28)23-6-4-2-3-5-7(6)27-15(21)22/h2-5,15H,1H3,(H2,23,24,25,28)
InChIKeySJGLRCMPURHFTC-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.98
Rot. Bonds5

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

N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 22778050) has the molecular formula C16H10F6N2O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID22778050
Molecular FormulaC16H10F6N2O3S
Molecular Weight424.32 g/mol
Exact Mass424.03
IUPAC NameN-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2OC(F)F)c(F)c1F
InChIInChI=1S/C16H10F6N2O3S/c1-26-13-11(19)9(17)8(10(18)12(13)20)14(25)24-16(28)23-6-4-2-3-5-7(6)27-15(21)22/h2-5,15H,1H3,(H2,23,24,25,28)
InChIKeySJGLRCMPURHFTC-UHFFFAOYSA-N
XLogP3.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 3680959
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1396157
N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22776426
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1422056
N-[(2-hydroxyphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954653
1-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180
1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea
CID 17284899
N-[2-(difluoromethoxy)phenyl]-5-fluoro-2-methoxybenzamide
CID 31079743
N-[2-(difluoromethoxy)phenyl]-2,4,5-trimethoxybenzamide
CID 17394633
(2S)-2-amino-N-[2-(difluoromethoxy)phenyl]propanamide
CID 61147422
4-(difluoromethoxy)-N-[2-(difluoromethoxy)phenyl]-3-methoxybenzamide
CID 8502681
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17104896

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 22778050) is N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2OC(F)F)c(F)c1F.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is SJGLRCMPURHFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O3S/c1-26-13-11(19)9(17)8(10(18)12(13)20)14(25)24-16(28)23-6-4-2-3-5-7(6)27-15(21)22/h2-5,15H,1H3,(H2,23,24,25,28).
What are the key properties of N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 424.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 22778050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).