N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide

C14H9ClFIN2OS — CID 2980635

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
SMILESO=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1I
InChIInChI=1S/C14H9ClFIN2OS/c15-10-7-8(5-6-11(10)16)18-14(21)19-13(20)9-3-1-2-4-12(9)17/h1-7H,(H2,18,19,20,21)
InChIKeyYKWLUEXNXSKTET-UHFFFAOYSA-N
MW434.66 g/mol
LogP4.21
Rot. Bonds2

About N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide (PubChem CID 2980635) has the molecular formula C14H9ClFIN2OS and a molecular weight of 434.66 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
PubChem CID2980635
Molecular FormulaC14H9ClFIN2OS
Molecular Weight434.66 g/mol
Exact Mass433.92
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
SMILESO=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1I
InChIInChI=1S/C14H9ClFIN2OS/c15-10-7-8(5-6-11(10)16)18-14(21)19-13(20)9-3-1-2-4-12(9)17/h1-7H,(H2,18,19,20,21)
InChIKeyYKWLUEXNXSKTET-UHFFFAOYSA-N
XLogP4.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.66
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-iodobenzamide
CID 615783
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide
CID 4072884
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045856
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
CID 17189904
N-(4-chloro-3-fluorophenyl)-2-iodobenzamide
CID 47227907
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26167245
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17317556
N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
CID 26160896

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide (CID 2980635) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide is O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1I.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide?
The InChIKey is YKWLUEXNXSKTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFIN2OS/c15-10-7-8(5-6-11(10)16)18-14(21)19-13(20)9-3-1-2-4-12(9)17/h1-7H,(H2,18,19,20,21).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide has a molecular weight of 434.66 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 2980635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).