2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide

C21H17FIN3O2S — CID 15955682

IUPAC2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide
SMILESCOc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1I
InChIInChI=1S/C21H17FIN3O2S/c1-28-19-11-10-15(12-18(19)23)26-21(29)25-14-8-6-13(7-9-14)24-20(27)16-4-2-3-5-17(16)22/h2-12H,1H3,(H,24,27)(H2,25,26,29)
InChIKeyJSNUDWAEDMKQFV-UHFFFAOYSA-N
MW521.36 g/mol
LogP5.50
Rot. Bonds5

About 2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide

2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide (PubChem CID 15955682) has the molecular formula C21H17FIN3O2S and a molecular weight of 521.36 g/mol. Its IUPAC name is 2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide
PubChem CID15955682
Molecular FormulaC21H17FIN3O2S
Molecular Weight521.36 g/mol
Exact Mass521.01
IUPAC Name2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide
SMILESCOc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1I
InChIInChI=1S/C21H17FIN3O2S/c1-28-19-11-10-15(12-18(19)23)26-21(29)25-14-8-6-13(7-9-14)24-20(27)16-4-2-3-5-17(16)22/h2-12H,1H3,(H,24,27)(H2,25,26,29)
InChIKeyJSNUDWAEDMKQFV-UHFFFAOYSA-N
XLogP5.50
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.36
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide 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

N-[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 10299114
N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955740
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
2-fluoro-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]benzamide
CID 46487214
N-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-2-fluorobenzamide
CID 141024299
2-[(2-fluorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 707198
2-fluoro-N-(3-methoxyphenyl)benzamide
CID 2292975
N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955499
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide
CID 15955435
N-(4-fluoro-3-methoxyphenyl)-2-hydroxybenzamide
CID 114840033
2-fluoro-N-[4-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 1287432
2-amino-3-fluoro-N-(3-fluoro-4-methoxyphenyl)benzamide
CID 62661511

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide (CID 15955682) is 2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide is COc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1I.
What is the InChIKey of 2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide?
The InChIKey is JSNUDWAEDMKQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FIN3O2S/c1-28-19-11-10-15(12-18(19)23)26-21(29)25-14-8-6-13(7-9-14)24-20(27)16-4-2-3-5-17(16)22/h2-12H,1H3,(H,24,27)(H2,25,26,29).
What are the key properties of 2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide?
2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide has a molecular weight of 521.36 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 15955682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).