4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide

C13H9ClFIN2S — CID 107606762

IUPAC4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(I)cc2Cl)cc1F
InChIInChI=1S/C13H9ClFIN2S/c14-10-5-7(16)1-4-12(10)18-8-2-3-9(13(17)19)11(15)6-8/h1-6,18H,(H2,17,19)
InChIKeyZECSQVPHEAJQDF-UHFFFAOYSA-N
MW406.65 g/mol
LogP4.46
Rot. Bonds3

About 4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide

4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide (PubChem CID 107606762) has the molecular formula C13H9ClFIN2S and a molecular weight of 406.65 g/mol. Its IUPAC name is 4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
PubChem CID107606762
Molecular FormulaC13H9ClFIN2S
Molecular Weight406.65 g/mol
Exact Mass405.92
IUPAC Name4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(I)cc2Cl)cc1F
InChIInChI=1S/C13H9ClFIN2S/c14-10-5-7(16)1-4-12(10)18-8-2-3-9(13(17)19)11(15)6-8/h1-6,18H,(H2,17,19)
InChIKeyZECSQVPHEAJQDF-UHFFFAOYSA-N
XLogP4.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.65
LogP ≤ 54.46
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-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 83087566
3-chloro-4-(2-chloro-4-iodoanilino)benzenecarbothioamide
CID 107606743
2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide
CID 107606748
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 102853938

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide (CID 107606762) is 4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(I)cc2Cl)cc1F.
What is the InChIKey of 4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide?
The InChIKey is ZECSQVPHEAJQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFIN2S/c14-10-5-7(16)1-4-12(10)18-8-2-3-9(13(17)19)11(15)6-8/h1-6,18H,(H2,17,19).
What are the key properties of 4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide?
4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide has a molecular weight of 406.65 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107606762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).