S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate

C16H14FIN2O2S — CID 56579739

IUPACS-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2ccc(F)cc2I)cc1
InChIInChI=1S/C16H14FIN2O2S/c1-20(2)16(22)23-12-6-4-11(5-7-12)19-15(21)13-8-3-10(17)9-14(13)18/h3-9H,1-2H3,(H,19,21)
InChIKeyUKFLGDKUFCWIBX-UHFFFAOYSA-N
MW444.27 g/mol
LogP4.46
Rot. Bonds3

About S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56579739) has the molecular formula C16H14FIN2O2S and a molecular weight of 444.27 g/mol. Its IUPAC name is S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56579739
Molecular FormulaC16H14FIN2O2S
Molecular Weight444.27 g/mol
Exact Mass443.98
IUPAC NameS-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2ccc(F)cc2I)cc1
InChIInChI=1S/C16H14FIN2O2S/c1-20(2)16(22)23-12-6-4-11(5-7-12)19-15(21)13-8-3-10(17)9-14(13)18/h3-9H,1-2H3,(H,19,21)
InChIKeyUKFLGDKUFCWIBX-UHFFFAOYSA-N
XLogP4.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate 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

4-fluoro-2-iodo-N',N'-dimethylbenzohydrazide
CID 103626497
4-fluoro-2-iodo-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 38920434
N-(5-acetamido-2-fluorophenyl)-4-fluoro-2-iodobenzamide
CID 55741246
N-(3-chloro-4-methoxyphenyl)-4-fluoro-2-iodobenzamide
CID 39709925
2,5-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 42370376
tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate
CID 55967533
4-fluoro-2-iodo-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 38887662
S-[4-[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576723
S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56532915
2-iodo-N-(4-iodophenyl)-4-methylbenzamide
CID 100523539
N-(4-fluorophenyl)-2,5-diiodobenzamide
CID 46495854
2-[3-[(4-fluoro-2-iodobenzoyl)amino]phenyl]acetic acid
CID 103803781

Frequently Asked Questions

What is the IUPAC name of S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate (CID 56579739) is S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)c2ccc(F)cc2I)cc1.
What is the InChIKey of S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is UKFLGDKUFCWIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FIN2O2S/c1-20(2)16(22)23-12-6-4-11(5-7-12)19-15(21)13-8-3-10(17)9-14(13)18/h3-9H,1-2H3,(H,19,21).
What are the key properties of S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 444.27 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56579739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).