4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide

C13H8ClF2IN2S — CID 107635599

IUPAC4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Nc2ccc(Cl)cc2I)c(F)c1
InChIInChI=1S/C13H8ClF2IN2S/c14-7-1-2-11(10(17)5-7)19-12-8(15)3-6(13(18)20)4-9(12)16/h1-5,19H,(H2,18,20)
InChIKeyZAZDDVCXHGHNCQ-UHFFFAOYSA-N
MW424.64 g/mol
LogP4.60
Rot. Bonds3

About 4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide

4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide (PubChem CID 107635599) has the molecular formula C13H8ClF2IN2S and a molecular weight of 424.64 g/mol. Its IUPAC name is 4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide
PubChem CID107635599
Molecular FormulaC13H8ClF2IN2S
Molecular Weight424.64 g/mol
Exact Mass423.91
IUPAC Name4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Nc2ccc(Cl)cc2I)c(F)c1
InChIInChI=1S/C13H8ClF2IN2S/c14-7-1-2-11(10(17)5-7)19-12-8(15)3-6(13(18)20)4-9(12)16/h1-5,19H,(H2,18,20)
InChIKeyZAZDDVCXHGHNCQ-UHFFFAOYSA-N
XLogP4.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 54.60
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

3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 81285568
4-(5-chloro-2-methoxyanilino)-3,5-difluorobenzenecarbothioamide
CID 81286336
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286283
3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
CID 79766712
2-(4-carbamothioylphenyl)-N-(4-chloro-2-iodophenyl)acetamide
CID 107626033
4-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 107612233
4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide
CID 107635626
3,5-difluoro-4-(4-fluoro-2-iodoanilino)benzoic acid
CID 79766747

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide (CID 107635599) is 4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide is NC(=S)c1cc(F)c(Nc2ccc(Cl)cc2I)c(F)c1.
What is the InChIKey of 4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide?
The InChIKey is ZAZDDVCXHGHNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2IN2S/c14-7-1-2-11(10(17)5-7)19-12-8(15)3-6(13(18)20)4-9(12)16/h1-5,19H,(H2,18,20).
What are the key properties of 4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide?
4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide has a molecular weight of 424.64 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 107635599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).