N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide

C17H16FN3O4S — CID 154155168

IUPACN-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4S/c1-24-12-4-3-5-13(25-2)14(12)16(23)19-17(26)21-20-15(22)10-6-8-11(18)9-7-10/h3-9H,1-2H3,(H,20,22)(H2,19,21,23,26)
InChIKeyIOFNKOYCYDLFIZ-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.79
Rot. Bonds4

About N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide

N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 154155168) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID154155168
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC NameN-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4S/c1-24-12-4-3-5-13(25-2)14(12)16(23)19-17(26)21-20-15(22)10-6-8-11(18)9-7-10/h3-9H,1-2H3,(H,20,22)(H2,19,21,23,26)
InChIKeyIOFNKOYCYDLFIZ-UHFFFAOYSA-N
XLogP1.79
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide
CID 154190201
2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide
CID 154169462
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698
N-[2-[(4-fluorobenzoyl)amino]ethyl]-2,6-dimethoxybenzamide
CID 108538277
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779683
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
CID 3503580
2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4950483
N-ethanethioyl-2,6-dimethoxybenzamide
CID 849614
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
CID 4950541
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 5088860
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287

Frequently Asked Questions

What is the IUPAC name of N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide (CID 154155168) is N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is IOFNKOYCYDLFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c1-24-12-4-3-5-13(25-2)14(12)16(23)19-17(26)21-20-15(22)10-6-8-11(18)9-7-10/h3-9H,1-2H3,(H,20,22)(H2,19,21,23,26).
What are the key properties of N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide?
N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 377.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 154155168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).