3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide

C13H9ClFIN2S — CID 79766712

IUPAC3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(F)cc2I)c(Cl)c1
InChIInChI=1S/C13H9ClFIN2S/c14-9-5-7(13(17)19)1-3-11(9)18-12-4-2-8(15)6-10(12)16/h1-6,18H,(H2,17,19)
InChIKeyGAEZCJHPZCUFCY-UHFFFAOYSA-N
MW406.65 g/mol
LogP4.46
Rot. Bonds3

About 3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide

3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide (PubChem CID 79766712) has the molecular formula C13H9ClFIN2S and a molecular weight of 406.65 g/mol. Its IUPAC name is 3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
PubChem CID79766712
Molecular FormulaC13H9ClFIN2S
Molecular Weight406.65 g/mol
Exact Mass405.92
IUPAC Name3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(F)cc2I)c(Cl)c1
InChIInChI=1S/C13H9ClFIN2S/c14-9-5-7(13(17)19)1-3-11(9)18-12-4-2-8(15)6-10(12)16/h1-6,18H,(H2,17,19)
InChIKeyGAEZCJHPZCUFCY-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

3-chloro-4-(2-chloro-4-iodoanilino)benzenecarbothioamide
CID 107606743
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
CID 63088439
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
CID 63792781
3-chloro-4-(4-methylanilino)benzenecarbothioamide
CID 63086941
3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
CID 63517995
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide (CID 79766712) is 3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(F)cc2I)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide?
The InChIKey is GAEZCJHPZCUFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFIN2S/c14-9-5-7(13(17)19)1-3-11(9)18-12-4-2-8(15)6-10(12)16/h1-6,18H,(H2,17,19).
What are the key properties of 3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide?
3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide 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 3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide is sourced from PubChem (CID 79766712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).