2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide

C13H9F2IN2S — CID 107934500

IUPAC2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2I)c(F)c1F
InChIInChI=1S/C13H9F2IN2S/c14-11-7(13(17)19)5-6-10(12(11)15)18-9-4-2-1-3-8(9)16/h1-6,18H,(H2,17,19)
InChIKeyDQYMDZFXAKQZOY-UHFFFAOYSA-N
MW390.20 g/mol
LogP3.95
Rot. Bonds3

About 2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide

2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide (PubChem CID 107934500) has the molecular formula C13H9F2IN2S and a molecular weight of 390.20 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide
PubChem CID107934500
Molecular FormulaC13H9F2IN2S
Molecular Weight390.20 g/mol
Exact Mass389.95
IUPAC Name2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2I)c(F)c1F
InChIInChI=1S/C13H9F2IN2S/c14-11-7(13(17)19)5-6-10(12(11)15)18-9-4-2-1-3-8(9)16/h1-6,18H,(H2,17,19)
InChIKeyDQYMDZFXAKQZOY-UHFFFAOYSA-N
XLogP3.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 53.95
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

2,3-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 107935087
4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107935337
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
2-bromo-4-(2-iodoanilino)benzenecarbothioamide
CID 107277329
4-(2-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138620
3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 81285568
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934419
4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935318
2-amino-3-(2-iodoanilino)benzamide
CID 113332546

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide (CID 107934500) is 2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2ccccc2I)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide?
The InChIKey is DQYMDZFXAKQZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2IN2S/c14-11-7(13(17)19)5-6-10(12(11)15)18-9-4-2-1-3-8(9)16/h1-6,18H,(H2,17,19).
What are the key properties of 2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide?
2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide has a molecular weight of 390.20 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide is sourced from PubChem (CID 107934500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).