4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide

C13H9Cl2FN2S — CID 43657727

IUPAC4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C13H9Cl2FN2S/c14-8-2-4-11(9(15)6-8)18-12-3-1-7(13(17)19)5-10(12)16/h1-6,18H,(H2,17,19)
InChIKeyAUJHYNSMGLFLJZ-UHFFFAOYSA-N
MW315.20 g/mol
LogP4.51
Rot. Bonds3

About 4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide

4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide (PubChem CID 43657727) has the molecular formula C13H9Cl2FN2S and a molecular weight of 315.20 g/mol. Its IUPAC name is 4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
PubChem CID43657727
Molecular FormulaC13H9Cl2FN2S
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C13H9Cl2FN2S/c14-8-2-4-11(9(15)6-8)18-12-3-1-7(13(17)19)5-10(12)16/h1-6,18H,(H2,17,19)
InChIKeyAUJHYNSMGLFLJZ-UHFFFAOYSA-N
XLogP4.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
CID 103479633
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
CID 79766712
3-chloro-4-(2-chloro-4-iodoanilino)benzenecarbothioamide
CID 107606743
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
CID 63517995

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide (CID 43657727) is 4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(Cl)cc2Cl)c(F)c1.
What is the InChIKey of 4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is AUJHYNSMGLFLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2S/c14-8-2-4-11(9(15)6-8)18-12-3-1-7(13(17)19)5-10(12)16/h1-6,18H,(H2,17,19).
What are the key properties of 4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide?
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 315.20 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43657727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).