2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide

C16H14FN3O3S — CID 4950483

IUPAC2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C16H14FN3O3S/c1-23-11-8-6-10(7-9-11)14(21)19-20-16(24)18-15(22)12-4-2-3-5-13(12)17/h2-9H,1H3,(H,19,21)(H2,18,20,22,24)
InChIKeyNSEIEDOEROTWEW-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.78
Rot. Bonds3

About 2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide

2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4950483) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4950483
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C16H14FN3O3S/c1-23-11-8-6-10(7-9-11)14(21)19-20-16(24)18-15(22)12-4-2-3-5-13(12)17/h2-9H,1H3,(H,19,21)(H2,18,20,22,24)
InChIKeyNSEIEDOEROTWEW-UHFFFAOYSA-N
XLogP1.78
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
CID 4950541
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950508
2-fluoro-N-[4-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 1287432
2-fluoro-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4200169
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488
N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide
CID 154155168
2-chloro-N'-(4-methoxybenzoyl)benzohydrazide
CID 2170875
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
2-fluoro-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3324993
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
N-(2-hydroxyethyl)-2-[(4-methoxybenzoyl)carbamothioylamino]benzamide
CID 17351262

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide (CID 4950483) is 2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide is COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2F)cc1.
What is the InChIKey of 2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is NSEIEDOEROTWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-23-11-8-6-10(7-9-11)14(21)19-20-16(24)18-15(22)12-4-2-3-5-13(12)17/h2-9H,1H3,(H,19,21)(H2,18,20,22,24).
What are the key properties of 2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide?
2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 347.37 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4950483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).