N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide

C17H16ClFN2O3S — CID 54785745

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C17H16ClFN2O3S/c1-23-14-7-10(12(18)8-15(14)24-2)9-20-17(25)21-16(22)11-5-3-4-6-13(11)19/h3-8H,9H2,1-2H3,(H2,20,21,22,25)
InChIKeyFCFGOLGPAYXEFS-UHFFFAOYSA-N
MW382.84 g/mol
LogP3.30
Rot. Bonds5

About N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide (PubChem CID 54785745) has the molecular formula C17H16ClFN2O3S and a molecular weight of 382.84 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide
PubChem CID54785745
Molecular FormulaC17H16ClFN2O3S
Molecular Weight382.84 g/mol
Exact Mass382.06
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C17H16ClFN2O3S/c1-23-14-7-10(12(18)8-15(14)24-2)9-20-17(25)21-16(22)11-5-3-4-6-13(11)19/h3-8H,9H2,1-2H3,(H2,20,21,22,25)
InChIKeyFCFGOLGPAYXEFS-UHFFFAOYSA-N
XLogP3.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-fluorobenzamide
CID 54785477
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide
CID 54785731
4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
CID 54785834
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 54785802
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 54785753
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide
CID 54785803
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea
CID 54785560
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
CID 4950541
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide
CID 54785826
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-fluorobenzamide
CID 110789797
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 54785579

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide (CID 54785745) is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide is COc1cc(Cl)c(CNC(=S)NC(=O)c2ccccc2F)cc1OC.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide?
The InChIKey is FCFGOLGPAYXEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O3S/c1-23-14-7-10(12(18)8-15(14)24-2)9-20-17(25)21-16(22)11-5-3-4-6-13(11)19/h3-8H,9H2,1-2H3,(H2,20,21,22,25).
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide?
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide has a molecular weight of 382.84 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 54785745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).