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

C16H15FN2O3S — CID 924135

IUPACN-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN2O3S/c1-21-12-7-8-14(22-2)13(9-12)18-16(23)19-15(20)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyXYSNRFNFTWHGEK-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.97
Rot. Bonds4

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

N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide (PubChem CID 924135) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
PubChem CID924135
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC NameN-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN2O3S/c1-21-12-7-8-14(22-2)13(9-12)18-16(23)19-15(20)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyXYSNRFNFTWHGEK-UHFFFAOYSA-N
XLogP2.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.97
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-[(2,5-dimethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 817326
4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 54792073
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937376
4-butan-2-yloxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 17141512
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112879
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142646
N-(2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 2832276
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 51159707
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28701519
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 53489315
methyl 4-[(2,5-dimethoxyphenyl)carbamoyl]benzoate
CID 16585566

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide (CID 924135) is N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide is COc1ccc(OC)c(NC(=S)NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide?
The InChIKey is XYSNRFNFTWHGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-21-12-7-8-14(22-2)13(9-12)18-16(23)19-15(20)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H2,18,19,20,23).
What are the key properties of N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide?
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide has a molecular weight of 334.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 924135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).