3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide

C13H9F2IN2S — CID 81285568

IUPAC3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Nc2ccccc2I)c(F)c1
InChIInChI=1S/C13H9F2IN2S/c14-8-5-7(13(17)19)6-9(15)12(8)18-11-4-2-1-3-10(11)16/h1-6,18H,(H2,17,19)
InChIKeyQDASQGNCMFCKLY-UHFFFAOYSA-N
MW390.20 g/mol
LogP3.95
Rot. Bonds3

About 3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide

3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide (PubChem CID 81285568) has the molecular formula C13H9F2IN2S and a molecular weight of 390.20 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide
PubChem CID81285568
Molecular FormulaC13H9F2IN2S
Molecular Weight390.20 g/mol
Exact Mass389.95
IUPAC Name3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Nc2ccccc2I)c(F)c1
InChIInChI=1S/C13H9F2IN2S/c14-8-5-7(13(17)19)6-9(15)12(8)18-11-4-2-1-3-10(11)16/h1-6,18H,(H2,17,19)
InChIKeyQDASQGNCMFCKLY-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

4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide
CID 107635599
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107635458
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441
4-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 107934500
4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 107612233
4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286283
3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 81285598
4-(5-chloro-2-methoxyanilino)-3,5-difluorobenzenecarbothioamide
CID 81286336
2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
CID 79520418
4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286157
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide (CID 81285568) is 3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide is NC(=S)c1cc(F)c(Nc2ccccc2I)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide?
The InChIKey is QDASQGNCMFCKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2IN2S/c14-8-5-7(13(17)19)6-9(15)12(8)18-11-4-2-1-3-10(11)16/h1-6,18H,(H2,17,19).
What are the key properties of 3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide?
3,5-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 3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide is sourced from PubChem (CID 81285568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).