N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide

C17H16FN3O4S — CID 4950541

IUPACN-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C17H16FN3O4S/c1-24-13-8-7-10(9-14(13)25-2)15(22)20-21-17(26)19-16(23)11-5-3-4-6-12(11)18/h3-9H,1-2H3,(H,20,22)(H2,19,21,23,26)
InChIKeyJUOKXYVTSQNKQM-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.79
Rot. Bonds4

About N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide

N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide (PubChem CID 4950541) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
PubChem CID4950541
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC NameN-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C17H16FN3O4S/c1-24-13-8-7-10(9-14(13)25-2)15(22)20-21-17(26)19-16(23)11-5-3-4-6-12(11)18/h3-9H,1-2H3,(H,20,22)(H2,19,21,23,26)
InChIKeyJUOKXYVTSQNKQM-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'}

Analyze N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4950483
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356225
2-[4-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methoxyphenoxy]acetamide
CID 9084762
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657
N'-(2,4-difluorobenzoyl)-3,4-dimethoxybenzohydrazide
CID 26893672
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087841
5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17094619
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide
CID 54785745

Frequently Asked Questions

What is the IUPAC name of N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide (CID 4950541) is N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide is COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2F)cc1OC.
What is the InChIKey of N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide?
The InChIKey is JUOKXYVTSQNKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c1-24-13-8-7-10(9-14(13)25-2)15(22)20-21-17(26)19-16(23)11-5-3-4-6-12(11)18/h3-9H,1-2H3,(H,20,22)(H2,19,21,23,26).
What are the key properties of N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide?
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide 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-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 4950541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).