N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide

C16H14ClFN2O3S — CID 1242386

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C16H14ClFN2O3S/c1-22-13-6-3-9(7-14(13)23-2)15(21)20-16(24)19-10-4-5-12(18)11(17)8-10/h3-8H,1-2H3,(H2,19,20,21,24)
InChIKeyKYZDMUOZBWRUQK-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.62
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide (PubChem CID 1242386) has the molecular formula C16H14ClFN2O3S and a molecular weight of 368.82 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
PubChem CID1242386
Molecular FormulaC16H14ClFN2O3S
Molecular Weight368.82 g/mol
Exact Mass368.04
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C16H14ClFN2O3S/c1-22-13-6-3-9(7-14(13)23-2)15(21)20-16(24)19-10-4-5-12(18)11(17)8-10/h3-8H,1-2H3,(H2,19,20,21,24)
InChIKeyKYZDMUOZBWRUQK-UHFFFAOYSA-N
XLogP3.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.62
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

1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea
CID 8625029
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918687
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
CID 87563540
3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 3384811
3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878113

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide (CID 1242386) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide?
The InChIKey is KYZDMUOZBWRUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O3S/c1-22-13-6-3-9(7-14(13)23-2)15(21)20-16(24)19-10-4-5-12(18)11(17)8-10/h3-8H,1-2H3,(H2,19,20,21,24).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide has a molecular weight of 368.82 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1242386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).